(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid

C12H13NO5 — CID 58003784

IUPAC(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)c1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C12H13NO5/c14-11(15)7-1-3-8(4-2-7)18-9-5-10(12(16)17)13-6-9/h1-4,9-10,13H,5-6H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyBJPRWMACYVKYFR-UWVGGRQHSA-N
MW251.24 g/mol
LogP0.58
Rot. Bonds4

About (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 58003784) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID58003784
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)c1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C12H13NO5/c14-11(15)7-1-3-8(4-2-7)18-9-5-10(12(16)17)13-6-9/h1-4,9-10,13H,5-6H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyBJPRWMACYVKYFR-UWVGGRQHSA-N
XLogP0.58
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
CID 24754776
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 70944504
4-phenoxypyrrolidine-2-carboxamide
CID 175784716
4-(3-methylcyclobutyl)oxybenzoic acid
CID 156751955
methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410433
(2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 163674694
(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 132567550
(2S,4S)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54194980
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide
CID 102037964
(2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone
CID 160595408

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid (CID 58003784) is (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid is O=C(O)c1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is BJPRWMACYVKYFR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(15)7-1-3-8(4-2-7)18-9-5-10(12(16)17)13-6-9/h1-4,9-10,13H,5-6H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58003784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).