3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide

C24H31N3O2 — CID 120748342

IUPAC3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)C)C(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)16-26(4)22(28)18-11-8-12-19(13-18)23(29)27-14-20(21(25)15-27)17-9-6-5-7-10-17/h5-13,20-21H,14-16,25H2,1-4H3/t20-,21+/m0/s1
InChIKeyCPZVMJHGRQIFKI-LEWJYISDSA-N
MW393.53 g/mol
LogP3.37
Rot. Bonds4

About 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide

3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide (PubChem CID 120748342) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
PubChem CID120748342
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)C)C(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)16-26(4)22(28)18-11-8-12-19(13-18)23(29)27-14-20(21(25)15-27)17-9-6-5-7-10-17/h5-13,20-21H,14-16,25H2,1-4H3/t20-,21+/m0/s1
InChIKeyCPZVMJHGRQIFKI-LEWJYISDSA-N
XLogP3.37
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 120748729
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 120744386
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone
CID 72855149
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide?
The IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide (CID 120748342) is 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide.
What is the SMILES notation for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide?
The canonical SMILES for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide is CN(CC(C)(C)C)C(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide?
The InChIKey is CPZVMJHGRQIFKI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24(2,3)16-26(4)22(28)18-11-8-12-19(13-18)23(29)27-14-20(21(25)15-27)17-9-6-5-7-10-17/h5-13,20-21H,14-16,25H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide?
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide has a molecular weight of 393.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide is sourced from PubChem (CID 120748342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).