tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate

C16H24N2O3S — CID 96549415

IUPACtert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Cc2cccs2)C1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-8-4-6-12(11-18)17-14(19)10-13-7-5-9-22-13/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyXVYFFNUZDOKXTI-LBPRGKRZSA-N
MW324.45 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate (PubChem CID 96549415) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
PubChem CID96549415
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Cc2cccs2)C1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-8-4-6-12(11-18)17-14(19)10-13-7-5-9-22-13/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyXVYFFNUZDOKXTI-LBPRGKRZSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(thiophen-2-ylmethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 95765272
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate
CID 107249327
tert-butyl (3R)-3-[(2-methoxyacetyl)amino]piperidine-1-carboxylate
CID 53256453
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
N-cyclooctyl-2-thiophen-2-ylacetamide
CID 17256729
tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55885976
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107249463

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate (CID 96549415) is tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Cc2cccs2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate?
The InChIKey is XVYFFNUZDOKXTI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-8-4-6-12(11-18)17-14(19)10-13-7-5-9-22-13/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 96549415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).