benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate

C17H22ClNO3 — CID 104701740

IUPACbenzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate
SMILESO=C(NCC1(C(=O)CCl)CCCCC1)OCc1ccccc1
InChIInChI=1S/C17H22ClNO3/c18-11-15(20)17(9-5-2-6-10-17)13-19-16(21)22-12-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,21)
InChIKeyHPLUTXIKZLHCFF-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.67
Rot. Bonds6

About benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate

benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate (PubChem CID 104701740) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate
PubChem CID104701740
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Namebenzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate
SMILESO=C(NCC1(C(=O)CCl)CCCCC1)OCc1ccccc1
InChIInChI=1S/C17H22ClNO3/c18-11-15(20)17(9-5-2-6-10-17)13-19-16(21)22-12-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,21)
InChIKeyHPLUTXIKZLHCFF-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.67
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

1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
benzyl N-[2-[1-(2-aminoethoxy)cyclohexyl]oxyethyl]carbamate
CID 58275737
benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate
CID 156713828
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 165470610
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
CID 165485509
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate (CID 104701740) is benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate is O=C(NCC1(C(=O)CCl)CCCCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate?
The InChIKey is HPLUTXIKZLHCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c18-11-15(20)17(9-5-2-6-10-17)13-19-16(21)22-12-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,21).
What are the key properties of benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate?
benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate has a molecular weight of 323.82 g/mol, XLogP of 3.67, 6 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)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 104701740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).