(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

C12H14ClNO2 — CID 7016547

IUPAC(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@@]1(Cc2cccc(Cl)c2)CCC[NH2+]1
InChIInChI=1S/C12H14ClNO2/c13-10-4-1-3-9(7-10)8-12(11(15)16)5-2-6-14-12/h1,3-4,7,14H,2,5-6,8H2,(H,15,16)/t12-/m0/s1
InChIKeyCTPFYRQRENSGRK-LBPRGKRZSA-N
MW239.70 g/mol
LogP-0.27
Rot. Bonds3

About (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (PubChem CID 7016547) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
PubChem CID7016547
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@@]1(Cc2cccc(Cl)c2)CCC[NH2+]1
InChIInChI=1S/C12H14ClNO2/c13-10-4-1-3-9(7-10)8-12(11(15)16)5-2-6-14-12/h1,3-4,7,14H,2,5-6,8H2,(H,15,16)/t12-/m0/s1
InChIKeyCTPFYRQRENSGRK-LBPRGKRZSA-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

(2R)-2-(2-phenylethyl)pyrrolidin-1-ium-2-carboxylate
CID 7145405
1-[(3-chlorophenyl)methyl]cyclopentan-1-ol
CID 60798466
1-[(3-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797404
3-[(3-chlorophenyl)methyl]thietan-3-ol
CID 83689574
3-(3-chlorophenyl)propanoate
CID 6946708
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664
potassium 1-[[2-(3-chlorophenyl)acetyl]amino]-3-hydroxycyclobutane-1-carboxylate
CID 166275493
1-[(3-chlorophenyl)methyl]-N-methylcyclopentan-1-amine
CID 82128067
3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid
CID 122017314
2-[(3-chlorophenyl)methyl]-1,3-dihydroinden-2-ol
CID 60799487
2-chloro-N-[3-[(3-chlorophenyl)methyl]oxolan-3-yl]acetamide
CID 146076468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (CID 7016547) is (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is O=C([O-])[C@@]1(Cc2cccc(Cl)c2)CCC[NH2+]1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is CTPFYRQRENSGRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-4-1-3-9(7-10)8-12(11(15)16)5-2-6-14-12/h1,3-4,7,14H,2,5-6,8H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
(2S)-2-[(3-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 (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 7016547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).