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

C18H28N2O3S — CID 97167266

IUPACtert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Cc1ccsc1
InChIInChI=1S/C18H28N2O3S/c1-18(2,3)23-17(22)20-8-5-6-15(12-20)11-19(4)16(21)10-14-7-9-24-13-14/h7,9,13,15H,5-6,8,10-12H2,1-4H3/t15-/m1/s1
InChIKeyBAVJVPCPDCEYRM-OAHLLOKOSA-N
MW352.50 g/mol
LogP3.40
Rot. Bonds4

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

tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 97167266) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate
PubChem CID97167266
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nametert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Cc1ccsc1
InChIInChI=1S/C18H28N2O3S/c1-18(2,3)23-17(22)20-8-5-6-15(12-20)11-19(4)16(21)10-14-7-9-24-13-14/h7,9,13,15H,5-6,8,10-12H2,1-4H3/t15-/m1/s1
InChIKeyBAVJVPCPDCEYRM-OAHLLOKOSA-N
XLogP3.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647669
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-thiophen-3-ylacetamide
CID 91797603
N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-thiophen-3-ylacetamide
CID 70779633
tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850
tert-butyl 3-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66563919
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
CID 110601429
tert-butyl (3R)-3-[[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 97167354
tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167353
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167273
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate (CID 97167266) is tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate is CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Cc1ccsc1.
What is the InChIKey of tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is BAVJVPCPDCEYRM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-18(2,3)23-17(22)20-8-5-6-15(12-20)11-19(4)16(21)10-14-7-9-24-13-14/h7,9,13,15H,5-6,8,10-12H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).