(3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid

C15H19N3O3 — CID 167933888

IUPAC(3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cncc1[C@@H]1CN(C(=O)C2C=CCC2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19N3O3/c1-17-9-16-6-13(17)11-7-18(8-12(11)15(20)21)14(19)10-4-2-3-5-10/h2,4,6,9-12H,3,5,7-8H2,1H3,(H,20,21)/t10?,11-,12-/m1/s1
InChIKeyNLGMOMBJEPBGSV-PQDIPPBSSA-N
MW289.33 g/mol
LogP1.01
Rot. Bonds3

About (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 167933888) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID167933888
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cncc1[C@@H]1CN(C(=O)C2C=CCC2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19N3O3/c1-17-9-16-6-13(17)11-7-18(8-12(11)15(20)21)14(19)10-4-2-3-5-10/h2,4,6,9-12H,3,5,7-8H2,1H3,(H,20,21)/t10?,11-,12-/m1/s1
InChIKeyNLGMOMBJEPBGSV-PQDIPPBSSA-N
XLogP1.01
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid (CID 167933888) is (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid is Cn1cncc1[C@@H]1CN(C(=O)C2C=CCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is NLGMOMBJEPBGSV-PQDIPPBSSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-17-9-16-6-13(17)11-7-18(8-12(11)15(20)21)14(19)10-4-2-3-5-10/h2,4,6,9-12H,3,5,7-8H2,1H3,(H,20,21)/t10?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167933888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).