1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate

C16H22ClNO2 — CID 154187769

IUPAC1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate
SMILESCC(CCl)OC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H22ClNO2/c1-13(12-17)20-16(19)18-9-7-15(8-10-18)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
InChIKeyBZZLXWNPJOWYRH-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.70
Rot. Bonds4

About 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate

1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate (PubChem CID 154187769) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate.

Molecular Properties

Compound Name1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate
PubChem CID154187769
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate
SMILESCC(CCl)OC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H22ClNO2/c1-13(12-17)20-16(19)18-9-7-15(8-10-18)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
InChIKeyBZZLXWNPJOWYRH-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071
(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099788
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate?
The IUPAC name of 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate (CID 154187769) is 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate.
What is the SMILES notation for 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate?
The canonical SMILES for 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate is CC(CCl)OC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate?
The InChIKey is BZZLXWNPJOWYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-13(12-17)20-16(19)18-9-7-15(8-10-18)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3.
What are the key properties of 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate?
1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate has a molecular weight of 295.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate is sourced from PubChem (CID 154187769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).