(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C23H36N2O5 — CID 93150255

IUPAC(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H36N2O5/c1-9-24(5)22(27)17-14-25(20(26)12-23(2,3)4)13-16(17)15-10-18(28-6)21(30-8)19(11-15)29-7/h10-11,16-17H,9,12-14H2,1-8H3/t16-,17+/m0/s1
InChIKeyPSBUXOFYTAEIJE-DLBZAZTESA-N
MW420.55 g/mol
LogP3.17
Rot. Bonds7

About (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93150255) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93150255
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Name(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H36N2O5/c1-9-24(5)22(27)17-14-25(20(26)12-23(2,3)4)13-16(17)15-10-18(28-6)21(30-8)19(11-15)29-7/h10-11,16-17H,9,12-14H2,1-8H3/t16-,17+/m0/s1
InChIKeyPSBUXOFYTAEIJE-DLBZAZTESA-N
XLogP3.17
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(cyclopropanecarbonyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150251
(3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150243
3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 93150194
1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826287
1-(2,4-dichlorobenzoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680682
N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42825299
(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
(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150334
(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149810
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329
(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150349

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93150255) is (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is CCN(C)C(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is PSBUXOFYTAEIJE-DLBZAZTESA-N. The full InChI is InChI=1S/C23H36N2O5/c1-9-24(5)22(27)17-14-25(20(26)12-23(2,3)4)13-16(17)15-10-18(28-6)21(30-8)19(11-15)29-7/h10-11,16-17H,9,12-14H2,1-8H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).