ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate

C13H22N2O3 — CID 31339526

IUPACethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C
InChIInChI=1S/C13H22N2O3/c1-6-18-12(17)15-14-11(16)10-9(7-8(2)3)13(10,4)5/h7,9-10H,6H2,1-5H3,(H,14,16)(H,15,17)/t9-,10-/m1/s1
InChIKeyWADDONFAEOUWTF-NXEZZACHSA-N
MW254.33 g/mol
LogP2.00
Rot. Bonds3

About ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate

ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate (PubChem CID 31339526) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate
PubChem CID31339526
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C
InChIInChI=1S/C13H22N2O3/c1-6-18-12(17)15-14-11(16)10-9(7-8(2)3)13(10,4)5/h7,9-10H,6H2,1-5H3,(H,14,16)(H,15,17)/t9-,10-/m1/s1
InChIKeyWADDONFAEOUWTF-NXEZZACHSA-N
XLogP2.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate (CID 31339526) is ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate is CCOC(=O)NNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C.
What is the InChIKey of ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate?
The InChIKey is WADDONFAEOUWTF-NXEZZACHSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-18-12(17)15-14-11(16)10-9(7-8(2)3)13(10,4)5/h7,9-10H,6H2,1-5H3,(H,14,16)(H,15,17)/t9-,10-/m1/s1.
What are the key properties of ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate?
ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate has a molecular weight of 254.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate is sourced from PubChem (CID 31339526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).