1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide

C14H20ClN2O+ — CID 9442993

IUPAC1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](c1ccccc1Cl)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C14H19ClN2O/c1-10(12-4-2-3-5-13(12)15)17-8-6-11(7-9-17)14(16)18/h2-5,10-11H,6-9H2,1H3,(H2,16,18)/p+1/t10-/m0/s1
InChIKeyBRUQDECUANRDPQ-JTQLQIEISA-O
MW267.78 g/mol
LogP1.18
Rot. Bonds3

About 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide

1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide (PubChem CID 9442993) has the molecular formula C14H20ClN2O+ and a molecular weight of 267.78 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide
PubChem CID9442993
Molecular FormulaC14H20ClN2O+
Molecular Weight267.78 g/mol
Exact Mass267.13
IUPAC Name1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](c1ccccc1Cl)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C14H19ClN2O/c1-10(12-4-2-3-5-13(12)15)17-8-6-11(7-9-17)14(16)18/h2-5,10-11H,6-9H2,1H3,(H2,16,18)/p+1/t10-/m0/s1
InChIKeyBRUQDECUANRDPQ-JTQLQIEISA-O
XLogP1.18
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-1-ium-4-carboxamide
CID 9443017
bicyclo[3.1.0]hexane;1-(2-chlorophenyl)ethylurea
CID 174302962
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8744699
1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442937
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443712
1-[3-(2-chlorophenyl)-3-phenylpropanoyl]piperidine-4-carboxamide
CID 45204131
1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443708
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443644
methyl 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-cyclopropylacetate
CID 113369502

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide (CID 9442993) is 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide is C[C@@H](c1ccccc1Cl)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is BRUQDECUANRDPQ-JTQLQIEISA-O. The full InChI is InChI=1S/C14H19ClN2O/c1-10(12-4-2-3-5-13(12)15)17-8-6-11(7-9-17)14(16)18/h2-5,10-11H,6-9H2,1H3,(H2,16,18)/p+1/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide?
1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 267.78 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9442993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).