(2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide

C14H19N3O3S — CID 2620727

IUPAC(2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCOc1ccc(NC(=S)N2C[C@@H](O)C[C@@H]2C(N)=O)cc1
InChIInChI=1S/C14H19N3O3S/c1-2-20-11-5-3-9(4-6-11)16-14(21)17-8-10(18)7-12(17)13(15)19/h3-6,10,12,18H,2,7-8H2,1H3,(H2,15,19)(H,16,21)/t10-,12+/m0/s1
InChIKeyJCMCUEGKAXQRHK-CMPLNLGQSA-N
MW309.39 g/mol
LogP0.70
Rot. Bonds4

About (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 2620727) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID2620727
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCOc1ccc(NC(=S)N2C[C@@H](O)C[C@@H]2C(N)=O)cc1
InChIInChI=1S/C14H19N3O3S/c1-2-20-11-5-3-9(4-6-11)16-14(21)17-8-10(18)7-12(17)13(15)19/h3-6,10,12,18H,2,7-8H2,1H3,(H2,15,19)(H,16,21)/t10-,12+/m0/s1
InChIKeyJCMCUEGKAXQRHK-CMPLNLGQSA-N
XLogP0.70
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000351
2-methylpropyl (2S,4R)-2-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1233021
2-N-(4-ethoxyphenyl)-1-N-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 6488163
(2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 40834856
methyl 1-(4-ethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970845
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
(2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124807886
(2S,4R)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124807885
(2R,6S)-N-(4-ethoxyphenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 971234
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 39159101
1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1299846
N-(4-ethoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)acetamide
CID 166600511

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide (CID 2620727) is (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide is CCOc1ccc(NC(=S)N2C[C@@H](O)C[C@@H]2C(N)=O)cc1.
What is the InChIKey of (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is JCMCUEGKAXQRHK-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-11-5-3-9(4-6-11)16-14(21)17-8-10(18)7-12(17)13(15)19/h3-6,10,12,18H,2,7-8H2,1H3,(H2,15,19)(H,16,21)/t10-,12+/m0/s1.
What are the key properties of (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 2620727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).