(2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C16H25N3O2 — CID 50953585

IUPAC(2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1
InChIInChI=1S/C16H25N3O2/c1-11-5-6-12(2)15(7-11)17-16(21)19-9-13(18(3)4)8-14(19)10-20/h5-7,13-14,20H,8-10H2,1-4H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyRRNZDGTYTFSNDU-KGLIPLIRSA-N
MW291.39 g/mol
LogP1.83
Rot. Bonds3

About (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 50953585) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID50953585
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1
InChIInChI=1S/C16H25N3O2/c1-11-5-6-12(2)15(7-11)17-16(21)19-9-13(18(3)4)8-14(19)10-20/h5-7,13-14,20H,8-10H2,1-4H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyRRNZDGTYTFSNDU-KGLIPLIRSA-N
XLogP1.83
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 50953585) is (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1ccc(C)c(NC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is RRNZDGTYTFSNDU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-5-6-12(2)15(7-11)17-16(21)19-9-13(18(3)4)8-14(19)10-20/h5-7,13-14,20H,8-10H2,1-4H3,(H,17,21)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 291.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 50953585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).