(3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide

C20H27N3O2 — CID 128634186

IUPAC(3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCC1(C)CC(CNC(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)CCO1
InChIInChI=1S/C20H27N3O2/c1-20(2)10-15(8-9-25-20)12-22-19(24)23-13-17(11-21)18(14-23)16-6-4-3-5-7-16/h3-7,15,17-18H,8-10,12-14H2,1-2H3,(H,22,24)/t15?,17-,18+/m1/s1
InChIKeyCVBDWUNTRGVALI-KVJCIMDZSA-N
MW341.45 g/mol
LogP3.14
Rot. Bonds3

About (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide

(3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 128634186) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide
PubChem CID128634186
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCC1(C)CC(CNC(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)CCO1
InChIInChI=1S/C20H27N3O2/c1-20(2)10-15(8-9-25-20)12-22-19(24)23-13-17(11-21)18(14-23)16-6-4-3-5-7-16/h3-7,15,17-18H,8-10,12-14H2,1-2H3,(H,22,24)/t15?,17-,18+/m1/s1
InChIKeyCVBDWUNTRGVALI-KVJCIMDZSA-N
XLogP3.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

(3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 128626279
4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122017118
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
CID 66510827
(3S,4R)-3-cyano-N-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-4-phenylpyrrolidine-1-carboxamide
CID 128859243
(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 125144231
N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-propan-2-ylpyrazole-3-carboxamide
CID 126454819
6-[(2,2-dimethyloxan-4-yl)methylamino]pyridine-2-carboxylic acid
CID 122058138
(3aS,6aR)-N-[(2-phenylcyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxamide
CID 146095411
3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122016332
(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 86283474
N-benzyl-2,2-dimethylmorpholine-4-carboxamide
CID 38286944
2,2,6-trimethyl-N-[(2-phenyloxan-3-yl)methyl]morpholine-4-carboxamide
CID 48634964

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide (CID 128634186) is (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide is CC1(C)CC(CNC(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)CCO1.
What is the InChIKey of (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is CVBDWUNTRGVALI-KVJCIMDZSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2)10-15(8-9-25-20)12-22-19(24)23-13-17(11-21)18(14-23)16-6-4-3-5-7-16/h3-7,15,17-18H,8-10,12-14H2,1-2H3,(H,22,24)/t15?,17-,18+/m1/s1.
What are the key properties of (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide?
(3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 128634186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).