(3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid

C17H23N3O3 — CID 154871656

IUPAC(3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CC=CC[C@H]1C(=O)N1C[C@H](C(=O)O)[C@@H](c2cncn2C)C1
InChIInChI=1S/C17H23N3O3/c1-11-5-3-4-6-12(11)16(21)20-8-13(14(9-20)17(22)23)15-7-18-10-19(15)2/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H,22,23)/t11-,12-,13+,14+/m1/s1
InChIKeyACXYTGQTBCSHCE-MQYQWHSLSA-N
MW317.39 g/mol
LogP1.65
Rot. Bonds3

About (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 154871656) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID154871656
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CC=CC[C@H]1C(=O)N1C[C@H](C(=O)O)[C@@H](c2cncn2C)C1
InChIInChI=1S/C17H23N3O3/c1-11-5-3-4-6-12(11)16(21)20-8-13(14(9-20)17(22)23)15-7-18-10-19(15)2/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H,22,23)/t11-,12-,13+,14+/m1/s1
InChIKeyACXYTGQTBCSHCE-MQYQWHSLSA-N
XLogP1.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.65
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 (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid (CID 154871656) is (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid is C[C@@H]1CC=CC[C@H]1C(=O)N1C[C@H](C(=O)O)[C@@H](c2cncn2C)C1.
What is the InChIKey of (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is ACXYTGQTBCSHCE-MQYQWHSLSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-5-3-4-6-12(11)16(21)20-8-13(14(9-20)17(22)23)15-7-18-10-19(15)2/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H,22,23)/t11-,12-,13+,14+/m1/s1.
What are the key properties of (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154871656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).