(2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid

C14H17NO5 — CID 3035615

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C14H17NO5/c1-20-11-5-3-2-4-8(11)10-7-15-13(14(18)19)9(10)6-12(16)17/h2-5,9-10,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t9-,10+,13-/m0/s1
InChIKeyRPYRLXFYICBMOZ-CWSCBRNRSA-N
MW279.29 g/mol
LogP0.93
Rot. Bonds5

About (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 3035615) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID3035615
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C14H17NO5/c1-20-11-5-3-2-4-8(11)10-7-15-13(14(18)19)9(10)6-12(16)17/h2-5,9-10,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t9-,10+,13-/m0/s1
InChIKeyRPYRLXFYICBMOZ-CWSCBRNRSA-N
XLogP0.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid (CID 3035615) is (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid is COc1ccccc1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RPYRLXFYICBMOZ-CWSCBRNRSA-N. The full InChI is InChI=1S/C14H17NO5/c1-20-11-5-3-2-4-8(11)10-7-15-13(14(18)19)9(10)6-12(16)17/h2-5,9-10,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t9-,10+,13-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3035615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).