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

C17H23N3O3 — CID 154872013

IUPAC(3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1=CC[C@H](C(=O)N2C[C@H](C(=O)O)[C@@H](c3cncn3C)C2)CC1
InChIInChI=1S/C17H23N3O3/c1-11-3-5-12(6-4-11)16(21)20-8-13(14(9-20)17(22)23)15-7-18-10-19(15)2/h3,7,10,12-14H,4-6,8-9H2,1-2H3,(H,22,23)/t12-,13-,14-/m0/s1
InChIKeyOUINQSZVGAYGJA-IHRRRGAJSA-N
MW317.39 g/mol
LogP1.79
Rot. Bonds3

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

(3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 154872013) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID154872013
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1=CC[C@H](C(=O)N2C[C@H](C(=O)O)[C@@H](c3cncn3C)C2)CC1
InChIInChI=1S/C17H23N3O3/c1-11-3-5-12(6-4-11)16(21)20-8-13(14(9-20)17(22)23)15-7-18-10-19(15)2/h3,7,10,12-14H,4-6,8-9H2,1-2H3,(H,22,23)/t12-,13-,14-/m0/s1
InChIKeyOUINQSZVGAYGJA-IHRRRGAJSA-N
XLogP1.79
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 ≤ 51.79
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)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid (CID 154872013) is (3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid is CC1=CC[C@H](C(=O)N2C[C@H](C(=O)O)[C@@H](c3cncn3C)C2)CC1.
What is the InChIKey of (3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is OUINQSZVGAYGJA-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-3-5-12(6-4-11)16(21)20-8-13(14(9-20)17(22)23)15-7-18-10-19(15)2/h3,7,10,12-14H,4-6,8-9H2,1-2H3,(H,22,23)/t12-,13-,14-/m0/s1.
What are the key properties of (3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-[(1R)-4-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 1.79, 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)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154872013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).