(2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

C15H21NO6 — CID 177451742

IUPAC(2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC/C(=C/C/C=C(\C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13+/m1/s1
InChIKeyDDAJBUQQWFXHDM-DWIMVTBZSA-N
MW311.33 g/mol
LogP1.12
Rot. Bonds7

About (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

(2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 177451742) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID177451742
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC/C(=C/C/C=C(\C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13+/m1/s1
InChIKeyDDAJBUQQWFXHDM-DWIMVTBZSA-N
XLogP1.12
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;hydrate
CID 11954253
(2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 6426712
(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 10543350
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 10685849
4-(1-carboxyethyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 164608551
(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 102000332
(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 102000334
3-ethyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 155895517
(2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 23660500
(2S,3S,4R)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
CID 14729241
(2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 10497847
3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid
CID 67777938

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 177451742) is (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is C/C(=C/C/C=C(\C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DDAJBUQQWFXHDM-DWIMVTBZSA-N. The full InChI is InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13+/m1/s1.
What are the key properties of (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 177451742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).