tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate

C16H21ClF2N2O4S — CID 74835284

IUPACtert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OCC(F)F)C1
InChIInChI=1S/C16H21ClF2N2O4S/c1-16(2,3)25-15(23)21-6-9(10(7-21)24-8-13(18)19)20-14(22)11-4-5-12(17)26-11/h4-5,9-10,13H,6-8H2,1-3H3,(H,20,22)
InChIKeySARGTJOTLYCCRZ-UHFFFAOYSA-N
MW410.87 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate

tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 74835284) has the molecular formula C16H21ClF2N2O4S and a molecular weight of 410.87 g/mol. Its IUPAC name is tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID74835284
Molecular FormulaC16H21ClF2N2O4S
Molecular Weight410.87 g/mol
Exact Mass410.09
IUPAC Nametert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OCC(F)F)C1
InChIInChI=1S/C16H21ClF2N2O4S/c1-16(2,3)25-15(23)21-6-9(10(7-21)24-8-13(18)19)20-14(22)11-4-5-12(17)26-11/h4-5,9-10,13H,6-8H2,1-3H3,(H,20,22)
InChIKeySARGTJOTLYCCRZ-UHFFFAOYSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 140549092
tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate
CID 69042968
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143317084
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 42643386
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
CID 137373033
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
CID 42643387
tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate
CID 142192715
tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
CID 77233525
tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate (CID 74835284) is tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OCC(F)F)C1.
What is the InChIKey of tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is SARGTJOTLYCCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N2O4S/c1-16(2,3)25-15(23)21-6-9(10(7-21)24-8-13(18)19)20-14(22)11-4-5-12(17)26-11/h4-5,9-10,13H,6-8H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 410.87 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 74835284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).