(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid

C16H19NO5 — CID 10614515

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H19NO5/c1-9(10-4-3-5-11(6-10)22-2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,1,7-8H2,2H3,(H,18,19)(H,20,21)/t12-,13+,15-/m0/s1
InChIKeyQTCYRKXXKIAMSR-GUTXKFCHSA-N
MW305.33 g/mol
LogP1.47
Rot. Bonds6

About (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10614515) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10614515
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H19NO5/c1-9(10-4-3-5-11(6-10)22-2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,1,7-8H2,2H3,(H,18,19)(H,20,21)/t12-,13+,15-/m0/s1
InChIKeyQTCYRKXXKIAMSR-GUTXKFCHSA-N
XLogP1.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.47
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-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10614515) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1cccc(OC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QTCYRKXXKIAMSR-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9(10-4-3-5-11(6-10)22-2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,1,7-8H2,2H3,(H,18,19)(H,20,21)/t12-,13+,15-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.47, 6 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-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10614515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).