4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide

C18H25N3O3 — CID 140609289

IUPAC4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide
SMILESCC(C)[C@@H](CN1C[C@H](O)[C@@H](O)C1)N(C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H25N3O3/c1-12(2)15(9-21-10-16(22)17(23)11-21)20(3)18(24)14-6-4-13(8-19)5-7-14/h4-7,12,15-17,22-23H,9-11H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyUKRJIVPJHBHFGB-IKGGRYGDSA-N
MW331.42 g/mol
LogP0.69
Rot. Bonds5

About 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide

4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide (PubChem CID 140609289) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide
PubChem CID140609289
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide
SMILESCC(C)[C@@H](CN1C[C@H](O)[C@@H](O)C1)N(C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H25N3O3/c1-12(2)15(9-21-10-16(22)17(23)11-21)20(3)18(24)14-6-4-13(8-19)5-7-14/h4-7,12,15-17,22-23H,9-11H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyUKRJIVPJHBHFGB-IKGGRYGDSA-N
XLogP0.69
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide?
The IUPAC name of 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide (CID 140609289) is 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide is CC(C)[C@@H](CN1C[C@H](O)[C@@H](O)C1)N(C)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide?
The InChIKey is UKRJIVPJHBHFGB-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(2)15(9-21-10-16(22)17(23)11-21)20(3)18(24)14-6-4-13(8-19)5-7-14/h4-7,12,15-17,22-23H,9-11H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide?
4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide has a molecular weight of 331.42 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 140609289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).