benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate

C17H17NO3S — CID 102413104

IUPACbenzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(c1cccs1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(15-9-5-11-22-15)14-8-4-10-18(14)17(20)21-12-13-6-2-1-3-7-13/h1-3,5-7,9,11,14H,4,8,10,12H2/t14-/m0/s1
InChIKeyHBKGOCFWQBEKAD-AWEZNQCLSA-N
MW315.39 g/mol
LogP3.73
Rot. Bonds4

About benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 102413104) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
PubChem CID102413104
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namebenzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(c1cccs1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(15-9-5-11-22-15)14-8-4-10-18(14)17(20)21-12-13-6-2-1-3-7-13/h1-3,5-7,9,11,14H,4,8,10,12H2/t14-/m0/s1
InChIKeyHBKGOCFWQBEKAD-AWEZNQCLSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate (CID 102413104) is benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate is O=C(c1cccs1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is HBKGOCFWQBEKAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(15-9-5-11-22-15)14-8-4-10-18(14)17(20)21-12-13-6-2-1-3-7-13/h1-3,5-7,9,11,14H,4,8,10,12H2/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102413104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).