(2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

C12H14ClNO2 — CID 7145381

IUPAC(2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@]1(Cc2ccc(Cl)cc2)CCC[NH2+]1
InChIInChI=1S/C12H14ClNO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m1/s1
InChIKeyDUUJMFUJPCIUHO-GFCCVEGCSA-N
MW239.70 g/mol
LogP-0.27
Rot. Bonds3

About (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

(2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (PubChem CID 7145381) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
PubChem CID7145381
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@]1(Cc2ccc(Cl)cc2)CCC[NH2+]1
InChIInChI=1S/C12H14ClNO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m1/s1
InChIKeyDUUJMFUJPCIUHO-GFCCVEGCSA-N
XLogP-0.27
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Phenylacetyl-p-chlorophenylalanine sodium, DL-
CID 23676093
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-chloro-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10566879
(2S,4S)-4-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 54580791
(2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 54581819
(4R)-4-((2-Chlorophenyl)methyl)-L-proline--hydrogen chloride (1/1)
CID 2761973
(2S,4R)-4-(2,4-Dichlorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 2762015
N-Acetyl-4-chlorophenylalanine
CID 602662
rac-(3R,4S)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 2762110
3-(4-Chlorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 72810364
(2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6931462
2-Azaniumyl-3-(4-chlorophenyl)propanoate
CID 25200499
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 40819383

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (CID 7145381) is (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is O=C([O-])[C@]1(Cc2ccc(Cl)cc2)CCC[NH2+]1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is DUUJMFUJPCIUHO-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
(2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 239.70 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 7145381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).