(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C24H30N2O5 — CID 93149858

IUPAC(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC
InChIInChI=1S/C24H30N2O5/c1-15(2)25-23(27)19-14-26(24(28)16-9-7-6-8-10-16)13-18(19)17-11-20(29-3)22(31-5)21(12-17)30-4/h6-12,15,18-19H,13-14H2,1-5H3,(H,25,27)/t18-,19+/m0/s1
InChIKeyVMCOLMYMKSGCAN-RBUKOAKNSA-N
MW426.51 g/mol
LogP3.09
Rot. Bonds7

About (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93149858) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93149858
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC
InChIInChI=1S/C24H30N2O5/c1-15(2)25-23(27)19-14-26(24(28)16-9-7-6-8-10-16)13-18(19)17-11-20(29-3)22(31-5)21(12-17)30-4/h6-12,15,18-19H,13-14H2,1-5H3,(H,25,27)/t18-,19+/m0/s1
InChIKeyVMCOLMYMKSGCAN-RBUKOAKNSA-N
XLogP3.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149849
(3S,4R)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149850
1-(4-fluorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826294
(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149868
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149884
1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680866
(3R,4R)-1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150886
(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150584
1-(cyclopentanecarbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826298
(3S,4R)-1-benzoyl-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150243
(3S,4R)-1-benzoyl-4-(3-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93152505
(3S,4S)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150093

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93149858) is (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is VMCOLMYMKSGCAN-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)25-23(27)19-14-26(24(28)16-9-7-6-8-10-16)13-18(19)17-11-20(29-3)22(31-5)21(12-17)30-4/h6-12,15,18-19H,13-14H2,1-5H3,(H,25,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).