(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

C22H34N2O4 — CID 93152418

IUPAC(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C22H34N2O4/c1-6-7-11-23-22(26)18-14-24(20(25)12-15(2)3)13-17(18)16-9-8-10-19(27-4)21(16)28-5/h8-10,15,17-18H,6-7,11-14H2,1-5H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyFMFUBEQTQTYKJM-ROUUACIJSA-N
MW390.52 g/mol
LogP3.21
Rot. Bonds9

About (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (PubChem CID 93152418) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
PubChem CID93152418
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C22H34N2O4/c1-6-7-11-23-22(26)18-14-24(20(25)12-15(2)3)13-17(18)16-9-8-10-19(27-4)21(16)28-5/h8-10,15,17-18H,6-7,11-14H2,1-5H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyFMFUBEQTQTYKJM-ROUUACIJSA-N
XLogP3.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152932
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329
(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152869
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 93152257
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152361
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
4-(2-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42829638

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (CID 93152418) is (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The InChIKey is FMFUBEQTQTYKJM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-6-7-11-23-22(26)18-14-24(20(25)12-15(2)3)13-17(18)16-9-8-10-19(27-4)21(16)28-5/h8-10,15,17-18H,6-7,11-14H2,1-5H3,(H,23,26)/t17-,18-/m0/s1.
What are the key properties of (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide has a molecular weight of 390.52 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).