(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide

C23H33N3O — CID 126465437

IUPAC(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCC2=CC[C@H]3C[C@@H]2C3(C)C)CN1Cc1ccccc1
InChIInChI=1S/C23H33N3O/c1-23(2)18-10-9-17(20(23)11-18)13-25-19-12-21(22(27)24-3)26(15-19)14-16-7-5-4-6-8-16/h4-9,18-21,25H,10-15H2,1-3H3,(H,24,27)/t18-,19-,20-,21-/m0/s1
InChIKeyIIGIMZSQVJKWSN-TUFLPTIASA-N
MW367.54 g/mol
LogP2.96
Rot. Bonds6

About (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide (PubChem CID 126465437) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
PubChem CID126465437
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCC2=CC[C@H]3C[C@@H]2C3(C)C)CN1Cc1ccccc1
InChIInChI=1S/C23H33N3O/c1-23(2)18-10-9-17(20(23)11-18)13-25-19-12-21(22(27)24-3)26(15-19)14-16-7-5-4-6-8-16/h4-9,18-21,25H,10-15H2,1-3H3,(H,24,27)/t18-,19-,20-,21-/m0/s1
InChIKeyIIGIMZSQVJKWSN-TUFLPTIASA-N
XLogP2.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.96
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

(2S,4R)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
CID 126463912
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
(2S,4R)-N-methyl-1-(pyridin-4-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45249945
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45245718
(2S,4R)-N-methyl-1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 118755358
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45249949
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483
(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45252587
(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 126466713
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide (CID 126465437) is (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](NCC2=CC[C@H]3C[C@@H]2C3(C)C)CN1Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is IIGIMZSQVJKWSN-TUFLPTIASA-N. The full InChI is InChI=1S/C23H33N3O/c1-23(2)18-10-9-17(20(23)11-18)13-25-19-12-21(22(27)24-3)26(15-19)14-16-7-5-4-6-8-16/h4-9,18-21,25H,10-15H2,1-3H3,(H,24,27)/t18-,19-,20-,21-/m0/s1.
What are the key properties of (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 367.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126465437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).