N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide

C20H19N5O — CID 118630202

IUPACN-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide
SMILES[N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)C#Cc1ccccc1
InChIInChI=1S/C20H19N5O/c21-24-23-19-15-25(13-17-9-5-2-6-10-17)14-18(19)22-20(26)12-11-16-7-3-1-4-8-16/h1-10,18-19H,13-15H2,(H,22,26)/t18-,19+/m0/s1
InChIKeyCYZBAXSYOJZSEF-RBUKOAKNSA-N
MW345.41 g/mol
LogP2.72
Rot. Bonds4

About N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide

N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide (PubChem CID 118630202) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide
PubChem CID118630202
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC NameN-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide
SMILES[N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)C#Cc1ccccc1
InChIInChI=1S/C20H19N5O/c21-24-23-19-15-25(13-17-9-5-2-6-10-17)14-18(19)22-20(26)12-11-16-7-3-1-4-8-16/h1-10,18-19H,13-15H2,(H,22,26)/t18-,19+/m0/s1
InChIKeyCYZBAXSYOJZSEF-RBUKOAKNSA-N
XLogP2.72
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-4-azido-1-benzylpyrrolidin-3-yl]carbamate
CID 146300594
4-azido-1-benzylpyrrolidin-3-ol
CID 14612532
4-azido-1-benzylpiperidin-3-ol
CID 76766265
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
CID 57385993
N-[1-benzyl-4-(2,2-dimethylpropanoylamino)pyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 53431992
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
N-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
CID 110133026
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide
CID 101077011

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide (CID 118630202) is N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide is [N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)C#Cc1ccccc1.
What is the InChIKey of N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide?
The InChIKey is CYZBAXSYOJZSEF-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H19N5O/c21-24-23-19-15-25(13-17-9-5-2-6-10-17)14-18(19)22-20(26)12-11-16-7-3-1-4-8-16/h1-10,18-19H,13-15H2,(H,22,26)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide?
N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide has a molecular weight of 345.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 118630202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).