2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate

C19H22ClNO3 — CID 2391138

IUPAC2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate
SMILESCC1(C)[C@H]2CC=C(CCOC(=O)NC(=O)c3ccc(Cl)cc3)[C@@H]1C2
InChIInChI=1S/C19H22ClNO3/c1-19(2)14-6-3-12(16(19)11-14)9-10-24-18(23)21-17(22)13-4-7-15(20)8-5-13/h3-5,7-8,14,16H,6,9-11H2,1-2H3,(H,21,22,23)/t14-,16-/m0/s1
InChIKeyNMCIEMULWTVBDM-HOCLYGCPSA-N
MW347.84 g/mol
LogP4.59
Rot. Bonds4

About 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate

2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate (PubChem CID 2391138) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate
PubChem CID2391138
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate
SMILESCC1(C)[C@H]2CC=C(CCOC(=O)NC(=O)c3ccc(Cl)cc3)[C@@H]1C2
InChIInChI=1S/C19H22ClNO3/c1-19(2)14-6-3-12(16(19)11-14)9-10-24-18(23)21-17(22)13-4-7-15(20)8-5-13/h3-5,7-8,14,16H,6,9-11H2,1-2H3,(H,21,22,23)/t14-,16-/m0/s1
InChIKeyNMCIEMULWTVBDM-HOCLYGCPSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate?
The IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate (CID 2391138) is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate.
What is the SMILES notation for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate?
The canonical SMILES for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate is CC1(C)[C@H]2CC=C(CCOC(=O)NC(=O)c3ccc(Cl)cc3)[C@@H]1C2.
What is the InChIKey of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate?
The InChIKey is NMCIEMULWTVBDM-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-19(2)14-6-3-12(16(19)11-14)9-10-24-18(23)21-17(22)13-4-7-15(20)8-5-13/h3-5,7-8,14,16H,6,9-11H2,1-2H3,(H,21,22,23)/t14-,16-/m0/s1.
What are the key properties of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate?
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate has a molecular weight of 347.84 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl N-(4-chlorobenzoyl)carbamate is sourced from PubChem (CID 2391138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).