(2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide

C22H33N3O3 — CID 124855778

IUPAC(2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(C(=O)NCC2CC2)cc1NC(=O)N1CCC[C@]1(CO)CC(C)C
InChIInChI=1S/C22H33N3O3/c1-15(2)12-22(14-26)9-4-10-25(22)21(28)24-19-11-18(8-5-16(19)3)20(27)23-13-17-6-7-17/h5,8,11,15,17,26H,4,6-7,9-10,12-14H2,1-3H3,(H,23,27)(H,24,28)/t22-/m1/s1
InChIKeyZOBYVGVVKZIWKO-JOCHJYFZSA-N
MW387.52 g/mol
LogP3.54
Rot. Bonds7

About (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide

(2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 124855778) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
PubChem CID124855778
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(C(=O)NCC2CC2)cc1NC(=O)N1CCC[C@]1(CO)CC(C)C
InChIInChI=1S/C22H33N3O3/c1-15(2)12-22(14-26)9-4-10-25(22)21(28)24-19-11-18(8-5-16(19)3)20(27)23-13-17-6-7-17/h5,8,11,15,17,26H,4,6-7,9-10,12-14H2,1-3H3,(H,23,27)(H,24,28)/t22-/m1/s1
InChIKeyZOBYVGVVKZIWKO-JOCHJYFZSA-N
XLogP3.54
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 124855778) is (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide is Cc1ccc(C(=O)NCC2CC2)cc1NC(=O)N1CCC[C@]1(CO)CC(C)C.
What is the InChIKey of (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The InChIKey is ZOBYVGVVKZIWKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-15(2)12-22(14-26)9-4-10-25(22)21(28)24-19-11-18(8-5-16(19)3)20(27)23-13-17-6-7-17/h5,8,11,15,17,26H,4,6-7,9-10,12-14H2,1-3H3,(H,23,27)(H,24,28)/t22-/m1/s1.
What are the key properties of (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
(2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124855778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).