2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide

C77H147Cl2N9O9 — CID 157160746

IUPAC2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide
SMILESC/C=C/C(=O)NCC(C)(C)C.C=CC(=O)NCC(C)(C)C.C=CC(=O)NCCC(C)(C)C.CC(C)(C)C1CO1.CC(C)(C)CC1CO1.CC(C)(C)CCNC(=O)CCl.CC(C)(C)CNC(=O)C1(C#N)CC1.CN(C)C/C=C/C(=O)NCC(C)(C)C.CN(CCC(C)(C)C)C(=O)CCl
InChIInChI=1S/C11H22N2O.C10H16N2O.C9H18ClNO.2C9H17NO.C8H16ClNO.C8H15NO.C7H14O.C6H12O/c1-11(2,3)9-12-10(14)7-6-8-13(4)5;1-9(2,3)7-12-8(13)10(6-11)4-5-10;1-9(2,3)5-6-11(4)8(12)7-10;1-5-8(11)10-7-6-9(2,3)4;1-5-6-8(11)10-7-9(2,3)4;1-8(2,3)4-5-10-7(11)6-9;1-5-7(10)9-6-8(2,3)4;1-7(2,3)4-6-5-8-6;1-6(2,3)5-4-7-5/h6-7H,8-9H2,1-5H3,(H,12,14);4-5,7H2,1-3H3,(H,12,13);5-7H2,1-4H3;5H,1,6-7H2,2-4H3,(H,10,11);5-6H,7H2,1-4H3,(H,10,11);4-6H2,1-3H3,(H,10,11);5H,1,6H2,2-4H3,(H,9,10);6H,4-5H2,1-3H3;5H,4H2,1-3H3/b7-6+;;;;6-5+;;;;
InChIKeyAMIOLOIGIWWHAA-ZSUDTSAZSA-N
MW1413.98 g/mol
LogP14.65
Rot. Bonds20

About 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide

2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide (PubChem CID 157160746) has the molecular formula C77H147Cl2N9O9 and a molecular weight of 1413.98 g/mol. Its IUPAC name is 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide
PubChem CID157160746
Molecular FormulaC77H147Cl2N9O9
Molecular Weight1413.98 g/mol
Exact Mass1412.07
IUPAC Name2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide
SMILESC/C=C/C(=O)NCC(C)(C)C.C=CC(=O)NCC(C)(C)C.C=CC(=O)NCCC(C)(C)C.CC(C)(C)C1CO1.CC(C)(C)CC1CO1.CC(C)(C)CCNC(=O)CCl.CC(C)(C)CNC(=O)C1(C#N)CC1.CN(C)C/C=C/C(=O)NCC(C)(C)C.CN(CCC(C)(C)C)C(=O)CCl
InChIInChI=1S/C11H22N2O.C10H16N2O.C9H18ClNO.2C9H17NO.C8H16ClNO.C8H15NO.C7H14O.C6H12O/c1-11(2,3)9-12-10(14)7-6-8-13(4)5;1-9(2,3)7-12-8(13)10(6-11)4-5-10;1-9(2,3)5-6-11(4)8(12)7-10;1-5-8(11)10-7-6-9(2,3)4;1-5-6-8(11)10-7-9(2,3)4;1-8(2,3)4-5-10-7(11)6-9;1-5-7(10)9-6-8(2,3)4;1-7(2,3)4-6-5-8-6;1-6(2,3)5-4-7-5/h6-7H,8-9H2,1-5H3,(H,12,14);4-5,7H2,1-3H3,(H,12,13);5-7H2,1-4H3;5H,1,6-7H2,2-4H3,(H,10,11);5-6H,7H2,1-4H3,(H,10,11);4-6H2,1-3H3,(H,10,11);5H,1,6H2,2-4H3,(H,9,10);6H,4-5H2,1-3H3;5H,4H2,1-3H3/b7-6+;;;;6-5+;;;;
InChIKeyAMIOLOIGIWWHAA-ZSUDTSAZSA-N
XLogP14.65
TPSA247.00 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001413.98
LogP ≤ 514.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide?
The IUPAC name of 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide (CID 157160746) is 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide.
What is the SMILES notation for 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide?
The canonical SMILES for 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide is C/C=C/C(=O)NCC(C)(C)C.C=CC(=O)NCC(C)(C)C.C=CC(=O)NCCC(C)(C)C.CC(C)(C)C1CO1.CC(C)(C)CC1CO1.CC(C)(C)CCNC(=O)CCl.CC(C)(C)CNC(=O)C1(C#N)CC1.CN(C)C/C=C/C(=O)NCC(C)(C)C.CN(CCC(C)(C)C)C(=O)CCl.
What is the InChIKey of 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide?
The InChIKey is AMIOLOIGIWWHAA-ZSUDTSAZSA-N. The full InChI is InChI=1S/C11H22N2O.C10H16N2O.C9H18ClNO.2C9H17NO.C8H16ClNO.C8H15NO.C7H14O.C6H12O/c1-11(2,3)9-12-10(14)7-6-8-13(4)5;1-9(2,3)7-12-8(13)10(6-11)4-5-10;1-9(2,3)5-6-11(4)8(12)7-10;1-5-8(11)10-7-6-9(2,3)4;1-5-6-8(11)10-7-9(2,3)4;1-8(2,3)4-5-10-7(11)6-9;1-5-7(10)9-6-8(2,3)4;1-7(2,3)4-6-5-8-6;1-6(2,3)5-4-7-5/h6-7H,8-9H2,1-5H3,(H,12,14);4-5,7H2,1-3H3,(H,12,13);5-7H2,1-4H3;5H,1,6-7H2,2-4H3,(H,10,11);5-6H,7H2,1-4H3,(H,10,11);4-6H2,1-3H3,(H,10,11);5H,1,6H2,2-4H3,(H,9,10);6H,4-5H2,1-3H3;5H,4H2,1-3H3/b7-6+;;;;6-5+;;;;.
What are the key properties of 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide?
2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide has a molecular weight of 1413.98 g/mol, XLogP of 14.65, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)acetamide;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;N-(3,3-dimethylbutyl)prop-2-enamide;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide is sourced from PubChem (CID 157160746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).