2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide

C16H25N3O3 — CID 145005804

IUPAC2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide
SMILESCC(O)C(NC=O)C(N)=O.c1ccc(CC2CCCN2)cc1
InChIInChI=1S/C11H15N.C5H10N2O3/c1-2-5-10(6-3-1)9-11-7-4-8-12-11;1-3(9)4(5(6)10)7-2-8/h1-3,5-6,11-12H,4,7-9H2;2-4,9H,1H3,(H2,6,10)(H,7,8)
InChIKeyWKHVZXUYKWHYRN-UHFFFAOYSA-N
MW307.39 g/mol
LogP-0.05
Rot. Bonds6

About 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide

2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide (PubChem CID 145005804) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide.

Molecular Properties

Compound Name2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide
PubChem CID145005804
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide
SMILESCC(O)C(NC=O)C(N)=O.c1ccc(CC2CCCN2)cc1
InChIInChI=1S/C11H15N.C5H10N2O3/c1-2-5-10(6-3-1)9-11-7-4-8-12-11;1-3(9)4(5(6)10)7-2-8/h1-3,5-6,11-12H,4,7-9H2;2-4,9H,1H3,(H2,6,10)(H,7,8)
InChIKeyWKHVZXUYKWHYRN-UHFFFAOYSA-N
XLogP-0.05
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide?
The IUPAC name of 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide (CID 145005804) is 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide.
What is the SMILES notation for 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide?
The canonical SMILES for 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide is CC(O)C(NC=O)C(N)=O.c1ccc(CC2CCCN2)cc1.
What is the InChIKey of 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide?
The InChIKey is WKHVZXUYKWHYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C5H10N2O3/c1-2-5-10(6-3-1)9-11-7-4-8-12-11;1-3(9)4(5(6)10)7-2-8/h1-3,5-6,11-12H,4,7-9H2;2-4,9H,1H3,(H2,6,10)(H,7,8).
What are the key properties of 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide?
2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide has a molecular weight of 307.39 g/mol, XLogP of -0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide is sourced from PubChem (CID 145005804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).