tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C16H22N2O5S — CID 162697978

IUPACtert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)23-15(21)18-9-5-6-10(18)13(19)17-12-8-7-11(24-12)14(20)22-4/h7-8,10H,5-6,9H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyOOLZKJPDNDTEEY-JTQLQIEISA-N
MW354.43 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 162697978) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID162697978
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nametert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)23-15(21)18-9-5-6-10(18)13(19)17-12-8-7-11(24-12)14(20)22-4/h7-8,10H,5-6,9H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyOOLZKJPDNDTEEY-JTQLQIEISA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-(2-oxo-1-pyrrolidinyl)-2-thiophenecarboxylate
CID 121222411
Tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 168725219
5-[(tert-Butyloxycarbonyl)amino]thiophene-2-carboxylic acid ethyl ester
CID 21585764
Methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate
CID 24555891
2,2,2-Trifluoroethyl 4-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 24587007
Ethyl 5-[[2-[3-carbamoyl-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 25965965
Ethyl 3-methyl-5-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate
CID 32079112
Ethyl 3-methyl-5-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate
CID 51284676
Ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55529713
Methyl 5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 60437097
Ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate
CID 2375469
Methyl 5-acetamidothiophene-2-carboxylate
CID 13205583

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 162697978) is tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OOLZKJPDNDTEEY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2,3)23-15(21)18-9-5-6-10(18)13(19)17-12-8-7-11(24-12)14(20)22-4/h7-8,10H,5-6,9H2,1-4H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162697978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).