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

C17H17NO3S — CID 697647

IUPACbenzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H17NO3S/c19-16(15-9-5-11-22-15)18-10-4-8-14(18)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
InChIKeyBBHSFCJBRGSXFO-AWEZNQCLSA-N
MW315.39 g/mol
LogP3.10
Rot. Bonds4

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

benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 697647) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID697647
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namebenzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H17NO3S/c19-16(15-9-5-11-22-15)18-10-4-8-14(18)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
InChIKeyBBHSFCJBRGSXFO-AWEZNQCLSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7986271
Benzyl 2-[(3-methylthiophene-2-carbonyl)amino]acetate
CID 24819879
Benzyl 1-(thiophen-2-ylcarbonyl)prolinate
CID 2997853
Phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2999256
(4-Fluorophenyl)methyl 2-{2-[(thiophen-2-YL)formamido]acetamido}acetate
CID 3158551
Benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
CID 46884614
methyl 4-({[N-(2-thienylcarbonyl)glycyl]oxy}methyl)benzoate
CID 894944
[(1-Phenylethyl)carbamoyl]methyl 5-methylthiophene-2-carboxylate
CID 4652045
2-Oxo-2-[(1-phenylethyl)amino]ethyl 2-thiophenecarboxylate
CID 4801524
(S)-2-[(S)-2-(Thiophene-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 10319489
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] benzoate
CID 2490679

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 697647) is benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is BBHSFCJBRGSXFO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(15-9-5-11-22-15)18-10-4-8-14(18)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)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 697647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).