(2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid

C12H14ClNO3 — CID 54587696

IUPAC(2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OCc2ccc(Cl)cc2)CN1
InChIInChI=1S/C12H14ClNO3/c13-9-3-1-8(2-4-9)7-17-10-5-11(12(15)16)14-6-10/h1-4,10-11,14H,5-7H2,(H,15,16)/t10-,11-/m0/s1
InChIKeyWRNNIFHHQUOJRN-QWRGUYRKSA-N
MW255.70 g/mol
LogP1.67
Rot. Bonds4

About (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 54587696) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid
PubChem CID54587696
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OCc2ccc(Cl)cc2)CN1
InChIInChI=1S/C12H14ClNO3/c13-9-3-1-8(2-4-9)7-17-10-5-11(12(15)16)14-6-10/h1-4,10-11,14H,5-7H2,(H,15,16)/t10-,11-/m0/s1
InChIKeyWRNNIFHHQUOJRN-QWRGUYRKSA-N
XLogP1.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl L-prolinate hydrochloride
CID 3084256
(2S,4S)-4-[(3-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 54580820
Proline benzyl ester
CID 99767
benzyl (2R)-pyrrolidine-2-carboxylate hydrochloride
CID 22827650
Benzyl L-prolinate
CID 736155
Proline benzyl ester hydrochloride
CID 2733413
2(3H)-Furanone, dihydro-5-(4-chlorophenyl)-3-((1-methylethyl)amino)-, hydrochloride
CID 3071820
5-(4-Chlorophenyl)-3-(propylamino)oxolan-2-one--hydrogen chloride (1/1)
CID 3071822
2(3H)-Furanone, dihydro-5-(4-chlorophenyl)-3-((2-hydroxyethyl)amino)-, hydrochloride
CID 3071824
2(3H)-Furanone, dihydro-5-(4-chlorophenyl)-3-((3-hydroxypropyl)amino)-, hydrochloride
CID 3071826
2(3H)-Furanone, dihydro-5-(4-chlorophenyl)-3-(1-pyrrolidinyl)-, hydrochloride
CID 3071828
Benzyl (4R)-4-hydroxy-L-prolinate--hydrogen chloride (1/1)
CID 16212860

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid (CID 54587696) is (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](OCc2ccc(Cl)cc2)CN1.
What is the InChIKey of (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is WRNNIFHHQUOJRN-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-9-3-1-8(2-4-9)7-17-10-5-11(12(15)16)14-6-10/h1-4,10-11,14H,5-7H2,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54587696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).