2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide

C20H31N3O — CID 120761631

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide
SMILESCC1CCC(NC(=O)C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C20H31N3O/c1-14-8-10-17(11-9-14)22-20(24)15(2)23-12-18(19(21)13-23)16-6-4-3-5-7-16/h3-7,14-15,17-19H,8-13,21H2,1-2H3,(H,22,24)/t14?,15?,17?,18-,19+/m0/s1
InChIKeyDTJQNGVYJJBYIV-WHOWFZBVSA-N
MW329.49 g/mol
LogP2.50
Rot. Bonds4

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide (PubChem CID 120761631) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide
PubChem CID120761631
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide
SMILESCC1CCC(NC(=O)C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C20H31N3O/c1-14-8-10-17(11-9-14)22-20(24)15(2)23-12-18(19(21)13-23)16-6-4-3-5-7-16/h3-7,14-15,17-19H,8-13,21H2,1-2H3,(H,22,24)/t14?,15?,17?,18-,19+/m0/s1
InChIKeyDTJQNGVYJJBYIV-WHOWFZBVSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride
CID 120760402
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]propanamide
CID 114263437
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide
CID 120760203
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-(2-phenylethyl)propanamide;hydrochloride
CID 120760797
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride
CID 120761740
2-(3-aminoazetidin-1-yl)-N-cyclopropylpropanamide
CID 63761129
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,N-diethylpropanamide
CID 120760495
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide;hydrochloride
CID 120761002
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]-1-(azepan-1-yl)propan-1-one
CID 120760507

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide (CID 120761631) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide is CC1CCC(NC(=O)C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide?
The InChIKey is DTJQNGVYJJBYIV-WHOWFZBVSA-N. The full InChI is InChI=1S/C20H31N3O/c1-14-8-10-17(11-9-14)22-20(24)15(2)23-12-18(19(21)13-23)16-6-4-3-5-7-16/h3-7,14-15,17-19H,8-13,21H2,1-2H3,(H,22,24)/t14?,15?,17?,18-,19+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide has a molecular weight of 329.49 g/mol, XLogP of 2.50, 4 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-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 120761631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).