benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate

C14H18ClNO3 — CID 104701895

IUPACbenzyl N-(6-chloro-5-oxohexan-3-yl)carbamate
SMILESCCC(CC(=O)CCl)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H18ClNO3/c1-2-12(8-13(17)9-15)16-14(18)19-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,18)
InChIKeyGCCPCSQOHVQMMX-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.89
Rot. Bonds7

About benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate

benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate (PubChem CID 104701895) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-chloro-5-oxohexan-3-yl)carbamate
PubChem CID104701895
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Namebenzyl N-(6-chloro-5-oxohexan-3-yl)carbamate
SMILESCCC(CC(=O)CCl)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H18ClNO3/c1-2-12(8-13(17)9-15)16-14(18)19-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,18)
InChIKeyGCCPCSQOHVQMMX-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.89
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

[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
benzyl N-(1-acetamido-1-oxopentan-3-yl)carbamate
CID 101334791
benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
CID 157156097
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822

Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate?
The IUPAC name of benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate (CID 104701895) is benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate?
The canonical SMILES for benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate is CCC(CC(=O)CCl)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate?
The InChIKey is GCCPCSQOHVQMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-2-12(8-13(17)9-15)16-14(18)19-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,18).
What are the key properties of benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate?
benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate has a molecular weight of 283.75 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate is sourced from PubChem (CID 104701895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).