N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide

C14H17N3O3 — CID 79410718

IUPACN-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
SMILESN#CCc1ccc(NC(=O)CN2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H17N3O3/c15-6-5-10-1-3-11(4-2-10)16-14(20)9-17-7-12(18)13(19)8-17/h1-4,12-13,18-19H,5,7-9H2,(H,16,20)/t12-,13+
InChIKeyKKMLZQLCNGJULE-BETUJISGSA-N
MW275.31 g/mol
LogP-0.27
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide

N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide (PubChem CID 79410718) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
PubChem CID79410718
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
SMILESN#CCc1ccc(NC(=O)CN2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H17N3O3/c15-6-5-10-1-3-11(4-2-10)16-14(20)9-17-7-12(18)13(19)8-17/h1-4,12-13,18-19H,5,7-9H2,(H,16,20)/t12-,13+
InChIKeyKKMLZQLCNGJULE-BETUJISGSA-N
XLogP-0.27
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9034213
N-[4-(cyanomethyl)phenyl]-2-piperidin-1-ylacetamide
CID 9032808
N-(4-cyanophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106669426
N-[4-(cyanomethyl)phenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 62020265
N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide
CID 65449601
N-[4-(cyanomethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 988170
N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9031849
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 106671846
N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82755602
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide (CID 79410718) is N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide is N#CCc1ccc(NC(=O)CN2C[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The InChIKey is KKMLZQLCNGJULE-BETUJISGSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-6-5-10-1-3-11(4-2-10)16-14(20)9-17-7-12(18)13(19)8-17/h1-4,12-13,18-19H,5,7-9H2,(H,16,20)/t12-,13+.
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide has a molecular weight of 275.31 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 79410718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).