benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate

C16H21ClN2O3 — CID 156713841

IUPACbenzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
SMILESO=C(NC1CCCN(C(=O)CCl)CC1)OCc1ccccc1
InChIInChI=1S/C16H21ClN2O3/c17-11-15(20)19-9-4-7-14(8-10-19)18-16(21)22-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,18,21)
InChIKeyNWQQNBQYYQZIGE-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.53
Rot. Bonds4

About benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate

benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate (PubChem CID 156713841) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
PubChem CID156713841
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namebenzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
SMILESO=C(NC1CCCN(C(=O)CCl)CC1)OCc1ccccc1
InChIInChI=1S/C16H21ClN2O3/c17-11-15(20)19-9-4-7-14(8-10-19)18-16(21)22-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,18,21)
InChIKeyNWQQNBQYYQZIGE-UHFFFAOYSA-N
XLogP2.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566597
benzyl N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]carbamate
CID 167462983
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59142710
benzyl N-[1-(4-chlorobenzoyl)piperidin-3-yl]carbamate
CID 68593392
benzyl N-[3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobutyl]carbamate
CID 103393718
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate?
The IUPAC name of benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate (CID 156713841) is benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate is O=C(NC1CCCN(C(=O)CCl)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate?
The InChIKey is NWQQNBQYYQZIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c17-11-15(20)19-9-4-7-14(8-10-19)18-16(21)22-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,18,21).
What are the key properties of benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate?
benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate has a molecular weight of 324.81 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate is sourced from PubChem (CID 156713841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).