(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid

C13H15Cl2NO2 — CID 51441049

IUPAC(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c14-10-5-4-9(7-11(10)15)8-16-6-2-1-3-12(16)13(17)18/h4-5,7,12H,1-3,6,8H2,(H,17,18)/t12-/m0/s1
InChIKeyHNFZZWDLBBNCMH-LBPRGKRZSA-N
MW288.17 g/mol
LogP3.43
Rot. Bonds3

About (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid

(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 51441049) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID51441049
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c14-10-5-4-9(7-11(10)15)8-16-6-2-1-3-12(16)13(17)18/h4-5,7,12H,1-3,6,8H2,(H,17,18)/t12-/m0/s1
InChIKeyHNFZZWDLBBNCMH-LBPRGKRZSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
CID 122040434
N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 54174342
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036441
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
(2S)-1-[(3-ethyl-4-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 134313054
(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (CID 51441049) is (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is HNFZZWDLBBNCMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c14-10-5-4-9(7-11(10)15)8-16-6-2-1-3-12(16)13(17)18/h4-5,7,12H,1-3,6,8H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 288.17 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 51441049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).