(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C20H31N3O3S — CID 93152884

IUPAC(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCCNC(=S)N1C[C@H](C(=O)NCC(C)C)[C@H](c2cccc(OC)c2OC)C1
InChIInChI=1S/C20H31N3O3S/c1-6-21-20(27)23-11-15(16(12-23)19(24)22-10-13(2)3)14-8-7-9-17(25-4)18(14)26-5/h7-9,13,15-16H,6,10-12H2,1-5H3,(H,21,27)(H,22,24)/t15-,16-/m0/s1
InChIKeyGQTRNLNXPVOCSH-HOTGVXAUSA-N
MW393.55 g/mol
LogP2.39
Rot. Bonds7

About (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93152884) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93152884
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCCNC(=S)N1C[C@H](C(=O)NCC(C)C)[C@H](c2cccc(OC)c2OC)C1
InChIInChI=1S/C20H31N3O3S/c1-6-21-20(27)23-11-15(16(12-23)19(24)22-10-13(2)3)14-8-7-9-17(25-4)18(14)26-5/h7-9,13,15-16H,6,10-12H2,1-5H3,(H,21,27)(H,22,24)/t15-,16-/m0/s1
InChIKeyGQTRNLNXPVOCSH-HOTGVXAUSA-N
XLogP2.39
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152932
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
4-(2,3-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681155
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152152
4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide
CID 93152829
N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681444
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191
4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93152884) is (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CCNC(=S)N1C[C@H](C(=O)NCC(C)C)[C@H](c2cccc(OC)c2OC)C1.
What is the InChIKey of (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is GQTRNLNXPVOCSH-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-6-21-20(27)23-11-15(16(12-23)19(24)22-10-13(2)3)14-8-7-9-17(25-4)18(14)26-5/h7-9,13,15-16H,6,10-12H2,1-5H3,(H,21,27)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).