(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid

C13H17NO3 — CID 70059420

IUPAC(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(OCCc2ccccc2)CN1
InChIInChI=1S/C13H17NO3/c15-13(16)12-8-11(9-14-12)17-7-6-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11?,12-/m0/s1
InChIKeyUFNRXUWZOCPZLO-KIYNQFGBSA-N
MW235.28 g/mol
LogP1.06
Rot. Bonds5

About (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid

(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid (PubChem CID 70059420) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
PubChem CID70059420
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(OCCc2ccccc2)CN1
InChIInChI=1S/C13H17NO3/c15-13(16)12-8-11(9-14-12)17-7-6-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11?,12-/m0/s1
InChIKeyUFNRXUWZOCPZLO-KIYNQFGBSA-N
XLogP1.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070
(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 168737449
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-phenylethoxy)piperidin-1-yl]methanone
CID 125154106
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
4-methoxy-N-methyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 61215235
(2S,4S)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54194980
(2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid
CID 87217555
(2S,4R)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylic acid
CID 168737415

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid (CID 70059420) is (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(OCCc2ccccc2)CN1.
What is the InChIKey of (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is UFNRXUWZOCPZLO-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H17NO3/c15-13(16)12-8-11(9-14-12)17-7-6-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11?,12-/m0/s1.
What are the key properties of (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid?
(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70059420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).