(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide

C20H30N2O2 — CID 97478867

IUPAC(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H30N2O2/c1-5-11-21-19(24)17-14-22(18(23)12-20(2,3)4)13-16(17)15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyMVQUFPUVIXIZMM-IAGOWNOFSA-N
MW330.47 g/mol
LogP3.19
Rot. Bonds5

About (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide

(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide (PubChem CID 97478867) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
PubChem CID97478867
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H30N2O2/c1-5-11-21-19(24)17-14-22(18(23)12-20(2,3)4)13-16(17)15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyMVQUFPUVIXIZMM-IAGOWNOFSA-N
XLogP3.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 97478866
N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825952
(3S,4S)-1-(4-chlorobenzoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
CID 93148484
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 97479139
3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 42825801
(3S,4S)-4-(3-fluorophenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 97479191
4-(4-methoxyphenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 42825864
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826287
4-(2-methoxyphenyl)-1-(2-phenylacetyl)-N-propylpyrrolidine-3-carboxamide
CID 42681035
4-(3-fluorophenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 86768104
1-benzoyl-N-(cyclopropylmethyl)-4-phenylpyrrolidine-3-carboxamide
CID 42680162

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide (CID 97478867) is (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide is CCCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide?
The InChIKey is MVQUFPUVIXIZMM-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-5-11-21-19(24)17-14-22(18(23)12-20(2,3)4)13-16(17)15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,21,24)/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide?
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide has a molecular weight of 330.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 97478867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).