(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid

C18H17NO4S — CID 70546433

IUPAC(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C/C(=C/c2cccs2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4S/c20-17(21)16-10-14(9-15-7-4-8-24-15)11-19(16)18(22)23-12-13-5-2-1-3-6-13/h1-9,16H,10-12H2,(H,20,21)/b14-9-/t16-/m0/s1
InChIKeyQEANGIBOTJUBPM-MBSJSRAVSA-N
MW343.40 g/mol
LogP3.63
Rot. Bonds4

About (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid

(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid (PubChem CID 70546433) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid
PubChem CID70546433
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C/C(=C/c2cccs2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4S/c20-17(21)16-10-14(9-15-7-4-8-24-15)11-19(16)18(22)23-12-13-5-2-1-3-6-13/h1-9,16H,10-12H2,(H,20,21)/b14-9-/t16-/m0/s1
InChIKeyQEANGIBOTJUBPM-MBSJSRAVSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
CID 153298928
benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453127
benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
CID 102413104
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
(2S)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941212
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514

Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid (CID 70546433) is (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C/C(=C/c2cccs2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid?
The InChIKey is QEANGIBOTJUBPM-MBSJSRAVSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-17(21)16-10-14(9-15-7-4-8-24-15)11-19(16)18(22)23-12-13-5-2-1-3-6-13/h1-9,16H,10-12H2,(H,20,21)/b14-9-/t16-/m0/s1.
What are the key properties of (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid?
(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70546433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).