(3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

C18H29N3O2 — CID 166268394

IUPAC(3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cncc1CN1C[C@H](C(=O)O)[C@@H](C2CCCCC2)C1
InChIInChI=1S/C18H29N3O2/c1-13(2)21-12-19-8-15(21)9-20-10-16(17(11-20)18(22)23)14-6-4-3-5-7-14/h8,12-14,16-17H,3-7,9-11H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyRSXAFFATSDDRLY-SJORKVTESA-N
MW319.45 g/mol
LogP3.18
Rot. Bonds5

About (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166268394) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID166268394
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cncc1CN1C[C@H](C(=O)O)[C@@H](C2CCCCC2)C1
InChIInChI=1S/C18H29N3O2/c1-13(2)21-12-19-8-15(21)9-20-10-16(17(11-20)18(22)23)14-6-4-3-5-7-14/h8,12-14,16-17H,3-7,9-11H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyRSXAFFATSDDRLY-SJORKVTESA-N
XLogP3.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 166268394) is (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is CC(C)n1cncc1CN1C[C@H](C(=O)O)[C@@H](C2CCCCC2)C1.
What is the InChIKey of (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RSXAFFATSDDRLY-SJORKVTESA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(2)21-12-19-8-15(21)9-20-10-16(17(11-20)18(22)23)14-6-4-3-5-7-14/h8,12-14,16-17H,3-7,9-11H2,1-2H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166268394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).