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

C24H30N2O5 — CID 93150243

IUPAC(3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H30N2O5/c1-6-25(2)24(28)19-15-26(23(27)16-10-8-7-9-11-16)14-18(19)17-12-20(29-3)22(31-5)21(13-17)30-4/h7-13,18-19H,6,14-15H2,1-5H3/t18-,19+/m0/s1
InChIKeyWJPZGXOBZWBBNZ-RBUKOAKNSA-N
MW426.51 g/mol
LogP3.05
Rot. Bonds7

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

(3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93150243) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93150243
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H30N2O5/c1-6-25(2)24(28)19-15-26(23(27)16-10-8-7-9-11-16)14-18(19)17-12-20(29-3)22(31-5)21(13-17)30-4/h7-13,18-19H,6,14-15H2,1-5H3/t18-,19+/m0/s1
InChIKeyWJPZGXOBZWBBNZ-RBUKOAKNSA-N
XLogP3.05
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.05
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
1-(2,4-dichlorobenzoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680682
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149858
(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150255
N-ethyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830456
1-benzoyl-N-ethyl-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680419
4-(2,5-dimethoxyphenyl)-N-ethyl-1-(4-methoxybenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 42681611
1-benzoyl-N,N-diethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680303
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149993
N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42825299
(3S,4R)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149850

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93150243) is (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is CCN(C)C(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is WJPZGXOBZWBBNZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-6-25(2)24(28)19-15-26(23(27)16-10-8-7-9-11-16)14-18(19)17-12-20(29-3)22(31-5)21(13-17)30-4/h7-13,18-19H,6,14-15H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).