1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one

C49H102N6O — CID 159884464

IUPAC1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC1(C)CN(C(C)(C)C)C1.CC1CCN1C(C)(C)C.CC1CN(C(C)(C)C)C1
InChIInChI=1S/2C9H19N.C8H15NO.2C8H17N.C7H15N/c1-8(2,3)10-6-9(4,5)7-10;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7(9)10;1-7-5-9(6-7)8(2,3)4;1-7-5-6-9(7)8(2,3)4;1-7(2,3)8-5-4-6-8/h6-7H2,1-5H3;4-8H2,1-3H3;4-6H2,1-3H3;2*7H,5-6H2,1-4H3;4-6H2,1-3H3
InChIKeyNTYKFIXGCGOSJB-UHFFFAOYSA-N
MW791.40 g/mol
LogP10.91
Rot. Bonds

About 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one

1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one (PubChem CID 159884464) has the molecular formula C49H102N6O and a molecular weight of 791.40 g/mol. Its IUPAC name is 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one
PubChem CID159884464
Molecular FormulaC49H102N6O
Molecular Weight791.40 g/mol
Exact Mass790.81
IUPAC Name1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC1(C)CN(C(C)(C)C)C1.CC1CCN1C(C)(C)C.CC1CN(C(C)(C)C)C1
InChIInChI=1S/2C9H19N.C8H15NO.2C8H17N.C7H15N/c1-8(2,3)10-6-9(4,5)7-10;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7(9)10;1-7-5-9(6-7)8(2,3)4;1-7-5-6-9(7)8(2,3)4;1-7(2,3)8-5-4-6-8/h6-7H2,1-5H3;4-8H2,1-3H3;4-6H2,1-3H3;2*7H,5-6H2,1-4H3;4-6H2,1-3H3
InChIKeyNTYKFIXGCGOSJB-UHFFFAOYSA-N
XLogP10.91
TPSA36.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.40
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one (CID 159884464) is 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one is CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC1(C)CN(C(C)(C)C)C1.CC1CCN1C(C)(C)C.CC1CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one?
The InChIKey is NTYKFIXGCGOSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19N.C8H15NO.2C8H17N.C7H15N/c1-8(2,3)10-6-9(4,5)7-10;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7(9)10;1-7-5-9(6-7)8(2,3)4;1-7-5-6-9(7)8(2,3)4;1-7(2,3)8-5-4-6-8/h6-7H2,1-5H3;4-8H2,1-3H3;4-6H2,1-3H3;2*7H,5-6H2,1-4H3;4-6H2,1-3H3.
What are the key properties of 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one?
1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one has a molecular weight of 791.40 g/mol, XLogP of 10.91, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine;1-tert-butyl-3,3-dimethylazetidine;1-tert-butyl-2-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 159884464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).