benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

C16H18ClNO3 — CID 11808981

IUPACbenzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1[C@@H](CCCl)[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C16H18ClNO3/c17-8-6-12-14-13(15(12)19)7-9-18(14)16(20)21-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13-,14-/m0/s1
InChIKeyMKMOYBYSIKWTTM-IHRRRGAJSA-N
MW307.78 g/mol
LogP2.84
Rot. Bonds4

About benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11808981) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11808981
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namebenzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1[C@@H](CCCl)[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C16H18ClNO3/c17-8-6-12-14-13(15(12)19)7-9-18(14)16(20)21-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13-,14-/m0/s1
InChIKeyMKMOYBYSIKWTTM-IHRRRGAJSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 11012866
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate
CID 172812807
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 102526085
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11808981) is benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate is O=C1[C@@H](CCCl)[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MKMOYBYSIKWTTM-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-8-6-12-14-13(15(12)19)7-9-18(14)16(20)21-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13-,14-/m0/s1.
What are the key properties of benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11808981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).