(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide

C21H32N2O3 — CID 97479027

IUPAC(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)CC(C)C)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H32N2O3/c1-15(2)12-20(24)23-13-18(17-8-6-16(3)7-9-17)19(14-23)21(25)22-10-5-11-26-4/h6-9,15,18-19H,5,10-14H2,1-4H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyJVOXAUOWKNOJJA-RBUKOAKNSA-N
MW360.50 g/mol
LogP2.74
Rot. Bonds8

About (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 97479027) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID97479027
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)CC(C)C)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H32N2O3/c1-15(2)12-20(24)23-13-18(17-8-6-16(3)7-9-17)19(14-23)21(25)22-10-5-11-26-4/h6-9,15,18-19H,5,10-14H2,1-4H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyJVOXAUOWKNOJJA-RBUKOAKNSA-N
XLogP2.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-N-ethyl-3-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150296
(3S,4S)-N-(3-methoxypropyl)-4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93149666
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 93149659
1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680230
1-(4-methylbenzoyl)-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826243
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329
1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 42826351
4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42830384
N-butyl-4-(3-fluorophenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42829611
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42825886
1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide (CID 97479027) is (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide is COCCCNC(=O)[C@@H]1CN(C(=O)CC(C)C)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is JVOXAUOWKNOJJA-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(2)12-20(24)23-13-18(17-8-6-16(3)7-9-17)19(14-23)21(25)22-10-5-11-26-4/h6-9,15,18-19H,5,10-14H2,1-4H3,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97479027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).