(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide

C22H35N3O4 — CID 93152869

IUPAC(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)NC(C)(C)C)C[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C22H35N3O4/c1-7-8-12-23-20(26)17-14-25(21(27)24-22(2,3)4)13-16(17)15-10-9-11-18(28-5)19(15)29-6/h9-11,16-17H,7-8,12-14H2,1-6H3,(H,23,26)(H,24,27)/t16-,17-/m1/s1
InChIKeyXYCNZTAGTUUZCO-IAGOWNOFSA-N
MW405.54 g/mol
LogP3.14
Rot. Bonds7

About (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide

(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 93152869) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
PubChem CID93152869
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)NC(C)(C)C)C[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C22H35N3O4/c1-7-8-12-23-20(26)17-14-25(21(27)24-22(2,3)4)13-16(17)15-10-9-11-18(28-5)19(15)29-6/h9-11,16-17H,7-8,12-14H2,1-6H3,(H,23,26)(H,24,27)/t16-,17-/m1/s1
InChIKeyXYCNZTAGTUUZCO-IAGOWNOFSA-N
XLogP3.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152932
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93152418
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 93152257
(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 93154507
(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150349
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431
(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152900
(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
(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide
CID 93152829

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide (CID 93152869) is (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide is CCCCNC(=O)[C@@H]1CN(C(=O)NC(C)(C)C)C[C@@H]1c1cccc(OC)c1OC.
What is the InChIKey of (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is XYCNZTAGTUUZCO-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-7-8-12-23-20(26)17-14-25(21(27)24-22(2,3)4)13-16(17)15-10-9-11-18(28-5)19(15)29-6/h9-11,16-17H,7-8,12-14H2,1-6H3,(H,23,26)(H,24,27)/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93152869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).