tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate

C15H21F2N3O3S — CID 165126237

IUPACtert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C(N)=O)c(N)s2)C(F)(F)C1
InChIInChI=1S/C15H21F2N3O3S/c1-14(2,3)23-13(22)20-5-4-9(15(16,17)7-20)10-6-8(11(18)21)12(19)24-10/h6,9H,4-5,7,19H2,1-3H3,(H2,18,21)
InChIKeyNGWZDXNFUBEGAU-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 165126237) has the molecular formula C15H21F2N3O3S and a molecular weight of 361.41 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID165126237
Molecular FormulaC15H21F2N3O3S
Molecular Weight361.41 g/mol
Exact Mass361.13
IUPAC Nametert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C(N)=O)c(N)s2)C(F)(F)C1
InChIInChI=1S/C15H21F2N3O3S/c1-14(2,3)23-13(22)20-5-4-9(15(16,17)7-20)10-6-8(11(18)21)12(19)24-10/h6,9H,4-5,7,19H2,1-3H3,(H2,18,21)
InChIKeyNGWZDXNFUBEGAU-UHFFFAOYSA-N
XLogP2.79
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
CID 166078048
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate
CID 164720679
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl 3-(5-amino-4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 70845509
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
CID 121249110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate (CID 165126237) is tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(C(N)=O)c(N)s2)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is NGWZDXNFUBEGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3S/c1-14(2,3)23-13(22)20-5-4-9(15(16,17)7-20)10-6-8(11(18)21)12(19)24-10/h6,9H,4-5,7,19H2,1-3H3,(H2,18,21).
What are the key properties of tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 361.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 165126237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).