(3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C19H25NO4 — CID 86282949

IUPAC(3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)C2CCC(O)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25NO4/c1-12-4-2-3-5-15(12)16-10-20(11-17(16)19(23)24)18(22)13-6-8-14(21)9-7-13/h2-5,13-14,16-17,21H,6-11H2,1H3,(H,23,24)/t13?,14?,16-,17+/m0/s1
InChIKeyVBPVTESIAHCNDQ-YQEWQEHLSA-N
MW331.41 g/mol
LogP2.17
Rot. Bonds3

About (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 86282949) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID86282949
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)C2CCC(O)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25NO4/c1-12-4-2-3-5-15(12)16-10-20(11-17(16)19(23)24)18(22)13-6-8-14(21)9-7-13/h2-5,13-14,16-17,21H,6-11H2,1H3,(H,23,24)/t13?,14?,16-,17+/m0/s1
InChIKeyVBPVTESIAHCNDQ-YQEWQEHLSA-N
XLogP2.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 86282949) is (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(C(=O)C2CCC(O)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VBPVTESIAHCNDQ-YQEWQEHLSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12-4-2-3-5-15(12)16-10-20(11-17(16)19(23)24)18(22)13-6-8-14(21)9-7-13/h2-5,13-14,16-17,21H,6-11H2,1H3,(H,23,24)/t13?,14?,16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-hydroxycyclohexanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86282949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).