N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide

C14H17N3O3 — CID 106672579

IUPACN-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
SMILESN#CCN(C(=O)CN1CC(O)C(O)C1)c1ccccc1
InChIInChI=1S/C14H17N3O3/c15-6-7-17(11-4-2-1-3-5-11)14(20)10-16-8-12(18)13(19)9-16/h1-5,12-13,18-19H,7-10H2
InChIKeyGRDUOMPNGYAYRL-UHFFFAOYSA-N
MW275.31 g/mol
LogP-0.42
Rot. Bonds4

About N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide

N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide (PubChem CID 106672579) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
PubChem CID106672579
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
SMILESN#CCN(C(=O)CN1CC(O)C(O)C1)c1ccccc1
InChIInChI=1S/C14H17N3O3/c15-6-7-17(11-4-2-1-3-5-11)14(20)10-16-8-12(18)13(19)9-16/h1-5,12-13,18-19H,7-10H2
InChIKeyGRDUOMPNGYAYRL-UHFFFAOYSA-N
XLogP-0.42
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide (CID 106672579) is N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide is N#CCN(C(=O)CN1CC(O)C(O)C1)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide?
The InChIKey is GRDUOMPNGYAYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-6-7-17(11-4-2-1-3-5-11)14(20)10-16-8-12(18)13(19)9-16/h1-5,12-13,18-19H,7-10H2.
What are the key properties of N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide?
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide has a molecular weight of 275.31 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide is sourced from PubChem (CID 106672579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).