benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate

C22H20ClNO3 — CID 7019693

IUPACbenzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)CCl)OCc1ccccc1
InChIInChI=1S/C22H20ClNO3/c23-14-21(25)20(24-22(26)27-15-16-6-2-1-3-7-16)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,20H,13-15H2,(H,24,26)/t20-/m0/s1
InChIKeyBMGGQIBPEMUTCE-FQEVSTJZSA-N
MW381.86 g/mol
LogP4.49
Rot. Bonds7

About benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate

benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate (PubChem CID 7019693) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate
PubChem CID7019693
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Namebenzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)CCl)OCc1ccccc1
InChIInChI=1S/C22H20ClNO3/c23-14-21(25)20(24-22(26)27-15-16-6-2-1-3-7-16)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,20H,13-15H2,(H,24,26)/t20-/m0/s1
InChIKeyBMGGQIBPEMUTCE-FQEVSTJZSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate (CID 7019693) is benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)CCl)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate?
The InChIKey is BMGGQIBPEMUTCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-14-21(25)20(24-22(26)27-15-16-6-2-1-3-7-16)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,20H,13-15H2,(H,24,26)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate has a molecular weight of 381.86 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 7019693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).