2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid

C12H14ClNO2 — CID 96591784

IUPAC2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO2/c13-10-3-1-2-8(6-10)12-9(4-5-14-12)7-11(15)16/h1-3,6,9,12,14H,4-5,7H2,(H,15,16)/t9-,12-/m1/s1
InChIKeyJUEPSGMIEDGPGD-BXKDBHETSA-N
MW239.70 g/mol
LogP2.47
Rot. Bonds3

About 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid

2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid (PubChem CID 96591784) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid
PubChem CID96591784
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO2/c13-10-3-1-2-8(6-10)12-9(4-5-14-12)7-11(15)16/h1-3,6,9,12,14H,4-5,7H2,(H,15,16)/t9-,12-/m1/s1
InChIKeyJUEPSGMIEDGPGD-BXKDBHETSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid
CID 96597751
2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid
CID 96609094
ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452952
(2R,3R)-2-(3-chlorophenyl)piperidin-3-amine
CID 22880723
2-(3-chlorophenyl)piperidin-3-amine
CID 22106463
(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7336745
3-ethyl-2-(3-fluorophenyl)pyrrolidine
CID 3903134
2-[2-(4-chloro-2-fluorophenyl)piperidin-4-yl]acetic acid
CID 174656841
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
(2R,3S)-3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 129366152
2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid
CID 70623192
2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 91327532

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid (CID 96591784) is 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CCN[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is JUEPSGMIEDGPGD-BXKDBHETSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-3-1-2-8(6-10)12-9(4-5-14-12)7-11(15)16/h1-3,6,9,12,14H,4-5,7H2,(H,15,16)/t9-,12-/m1/s1.
What are the key properties of 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid?
2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 239.70 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 96591784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).