benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate

C15H19ClN2O3 — CID 66566590

IUPACbenzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
SMILESO=C(N[C@H]1CCCN(C(=O)CCl)C1)OCc1ccccc1
InChIInChI=1S/C15H19ClN2O3/c16-9-14(19)18-8-4-7-13(10-18)17-15(20)21-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,20)/t13-/m0/s1
InChIKeyRADHCSBXJDPHQT-ZDUSSCGKSA-N
MW310.78 g/mol
LogP2.14
Rot. Bonds4

About benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate

benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate (PubChem CID 66566590) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
PubChem CID66566590
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Namebenzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
SMILESO=C(N[C@H]1CCCN(C(=O)CCl)C1)OCc1ccccc1
InChIInChI=1S/C15H19ClN2O3/c16-9-14(19)18-8-4-7-13(10-18)17-15(20)21-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,20)/t13-/m0/s1
InChIKeyRADHCSBXJDPHQT-ZDUSSCGKSA-N
XLogP2.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.14
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-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841
benzyl N-[1-(4-chlorobenzoyl)piperidin-3-yl]carbamate
CID 68593392
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]carbamate
CID 66566796
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate
CID 171593752
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate
CID 118033815
benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 96553929

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate (CID 66566590) is benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate is O=C(N[C@H]1CCCN(C(=O)CCl)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate?
The InChIKey is RADHCSBXJDPHQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-9-14(19)18-8-4-7-13(10-18)17-15(20)21-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,20)/t13-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate?
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate has a molecular weight of 310.78 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 66566590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).