(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide

C17H25N3O2 — CID 100660886

IUPAC(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)N[C@@H]2CCN(c3ccccc3)C2)[C@@H]1CO
InChIInChI=1S/C17H25N3O2/c1-13-7-10-20(16(13)12-21)17(22)18-14-8-9-19(11-14)15-5-3-2-4-6-15/h2-6,13-14,16,21H,7-12H2,1H3,(H,18,22)/t13-,14-,16-/m1/s1
InChIKeyBMGOAXMGYZLOCX-IIAWOOMASA-N
MW303.41 g/mol
LogP1.68
Rot. Bonds3

About (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide

(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 100660886) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID100660886
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)N[C@@H]2CCN(c3ccccc3)C2)[C@@H]1CO
InChIInChI=1S/C17H25N3O2/c1-13-7-10-20(16(13)12-21)17(22)18-14-8-9-19(11-14)15-5-3-2-4-6-15/h2-6,13-14,16,21H,7-12H2,1H3,(H,18,22)/t13-,14-,16-/m1/s1
InChIKeyBMGOAXMGYZLOCX-IIAWOOMASA-N
XLogP1.68
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-N-(1-phenylpyrrolidin-3-yl)piperidine-1-carboxamide
CID 111106611
2-(hydroxymethyl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-1-carboxamide
CID 111428348
N-[(3S)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 95155812
(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 129434738
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
1,1-dimethyl-3-(1-phenylpyrrolidin-3-yl)urea
CID 110459954
N-(1-phenylpyrrolidin-3-yl)pentanamide
CID 110479420
3-(hydroxymethyl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-1-carboxamide
CID 111444148
1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 125131576
5-oxo-5-[(1-phenylpyrrolidin-3-yl)amino]pentanoic acid
CID 110482682
ethane;2-(4-methylphenyl)-N-(1-phenylpyrrolidin-3-yl)acetamide
CID 167597146
1-cyclopropyl-1-(2-hydroxyethyl)-3-(1-phenylpyrrolidin-3-yl)urea
CID 111106606

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide (CID 100660886) is (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide is C[C@@H]1CCN(C(=O)N[C@@H]2CCN(c3ccccc3)C2)[C@@H]1CO.
What is the InChIKey of (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is BMGOAXMGYZLOCX-IIAWOOMASA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-7-10-20(16(13)12-21)17(22)18-14-8-9-19(11-14)15-5-3-2-4-6-15/h2-6,13-14,16,21H,7-12H2,1H3,(H,18,22)/t13-,14-,16-/m1/s1.
What are the key properties of (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide?
(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 100660886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).