(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C22H28N2O5 — CID 93152152

IUPAC(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccco3)C[C@@H]2C(=O)NCC(C)C)c1OC
InChIInChI=1S/C22H28N2O5/c1-14(2)11-23-21(25)17-13-24(22(26)19-9-6-10-29-19)12-16(17)15-7-5-8-18(27-3)20(15)28-4/h5-10,14,16-17H,11-13H2,1-4H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyALHUXJAZRMTOLL-SJORKVTESA-N
MW400.48 g/mol
LogP2.92
Rot. Bonds7

About (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93152152) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93152152
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccco3)C[C@@H]2C(=O)NCC(C)C)c1OC
InChIInChI=1S/C22H28N2O5/c1-14(2)11-23-21(25)17-13-24(22(26)19-9-6-10-29-19)12-16(17)15-7-5-8-18(27-3)20(15)28-4/h5-10,14,16-17H,11-13H2,1-4H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyALHUXJAZRMTOLL-SJORKVTESA-N
XLogP2.92
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152232
(3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152281
4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152164
1-(furan-2-carbonyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829633
4-(2,3-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681155
4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191
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
(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151778

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93152152) is (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1cccc([C@H]2CN(C(=O)c3ccco3)C[C@@H]2C(=O)NCC(C)C)c1OC.
What is the InChIKey of (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is ALHUXJAZRMTOLL-SJORKVTESA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(2)11-23-21(25)17-13-24(22(26)19-9-6-10-29-19)12-16(17)15-7-5-8-18(27-3)20(15)28-4/h5-10,14,16-17H,11-13H2,1-4H3,(H,23,25)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).