tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate

C18H28N2O4 — CID 97167353

IUPACtert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC(=O)c1ccco1)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-9-5-7-14(12-20)11-19(4)13-15(21)16-8-6-10-23-16/h6,8,10,14H,5,7,9,11-13H2,1-4H3/t14-/m0/s1
InChIKeyGMOPZZCVQGEPAE-AWEZNQCLSA-N
MW336.43 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167353) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167353
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC(=O)c1ccco1)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-9-5-7-14(12-20)11-19(4)13-15(21)16-8-6-10-23-16/h6,8,10,14H,5,7,9,11-13H2,1-4H3/t14-/m0/s1
InChIKeyGMOPZZCVQGEPAE-AWEZNQCLSA-N
XLogP3.04
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (3R)-3-[[[2-(furan-2-yl)-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[2-(furan-2-yl)-2-oxoethoxy]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate
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tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
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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
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate (CID 97167353) is tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC(=O)c1ccco1)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is GMOPZZCVQGEPAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-9-5-7-14(12-20)11-19(4)13-15(21)16-8-6-10-23-16/h6,8,10,14H,5,7,9,11-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).