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

C20H31N3O3S — CID 93152932

IUPAC(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(C(=S)NCC)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C20H31N3O3S/c1-5-7-11-22-19(24)16-13-23(20(27)21-6-2)12-15(16)14-9-8-10-17(25-3)18(14)26-4/h8-10,15-16H,5-7,11-13H2,1-4H3,(H,21,27)(H,22,24)/t15-,16-/m0/s1
InChIKeyVRCCUWKAIOYKGI-HOTGVXAUSA-N
MW393.55 g/mol
LogP2.53
Rot. Bonds8

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

(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide (PubChem CID 93152932) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
PubChem CID93152932
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(C(=S)NCC)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C20H31N3O3S/c1-5-7-11-22-19(24)16-13-23(20(27)21-6-2)12-15(16)14-9-8-10-17(25-3)18(14)26-4/h8-10,15-16H,5-7,11-13H2,1-4H3,(H,21,27)(H,22,24)/t15-,16-/m0/s1
InChIKeyVRCCUWKAIOYKGI-HOTGVXAUSA-N
XLogP2.53
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
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,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93151943
(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152869
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93152418
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 93152257
4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431
(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152900
N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681444
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
(3R,4R)-N-butyl-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150396

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide (CID 93152932) is (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@H]1CN(C(=S)NCC)C[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide?
The InChIKey is VRCCUWKAIOYKGI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-5-7-11-22-19(24)16-13-23(20(27)21-6-2)12-15(16)14-9-8-10-17(25-3)18(14)26-4/h8-10,15-16H,5-7,11-13H2,1-4H3,(H,21,27)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide?
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).