2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride

C16H24ClN3O — CID 120761740

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride
SMILESC=CCNC(=O)C(C)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-3-9-18-16(20)12(2)19-10-14(15(17)11-19)13-7-5-4-6-8-13;/h3-8,12,14-15H,1,9-11,17H2,2H3,(H,18,20);1H/t12?,14-,15+;/m0./s1
InChIKeyZRDDYCMJDXLKFW-QQOQJZKRSA-N
MW309.84 g/mol
LogP1.53
Rot. Bonds5

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride (PubChem CID 120761740) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride
PubChem CID120761740
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride
SMILESC=CCNC(=O)C(C)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-3-9-18-16(20)12(2)19-10-14(15(17)11-19)13-7-5-4-6-8-13;/h3-8,12,14-15H,1,9-11,17H2,2H3,(H,18,20);1H/t12?,14-,15+;/m0./s1
InChIKeyZRDDYCMJDXLKFW-QQOQJZKRSA-N
XLogP1.53
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-phenylethyl)propanamide;hydrochloride
CID 120760797
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 120761633
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylacetamide;hydrochloride
CID 120762190
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 120760922
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]propanamide
CID 114263437
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide
CID 120760495
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide
CID 120761631
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide
CID 120760203
2-[3-(2-methoxyphenoxy)azetidin-1-yl]-N-prop-2-enylpropanamide
CID 91830261
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 120761100
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride
CID 120760402
(2S)-2-[3-(2-fluorophenoxy)azetidin-1-yl]-N-prop-2-enylpropanamide
CID 124757769

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride (CID 120761740) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride is C=CCNC(=O)C(C)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride?
The InChIKey is ZRDDYCMJDXLKFW-QQOQJZKRSA-N. The full InChI is InChI=1S/C16H23N3O.ClH/c1-3-9-18-16(20)12(2)19-10-14(15(17)11-19)13-7-5-4-6-8-13;/h3-8,12,14-15H,1,9-11,17H2,2H3,(H,18,20);1H/t12?,14-,15+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride is sourced from PubChem (CID 120761740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).