tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate

C18H34N2O3 — CID 103745414

IUPACtert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNCC2CCOCC2)C1
InChIInChI=1S/C18H34N2O3/c1-18(2,3)23-17(21)20-10-4-5-16(14-20)6-9-19-13-15-7-11-22-12-8-15/h15-16,19H,4-14H2,1-3H3
InChIKeyPJHBXAVFFWPSOV-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate (PubChem CID 103745414) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
PubChem CID103745414
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNCC2CCOCC2)C1
InChIInChI=1S/C18H34N2O3/c1-18(2,3)23-17(21)20-10-4-5-16(14-20)6-9-19-13-15-7-11-22-12-8-15/h15-16,19H,4-14H2,1-3H3
InChIKeyPJHBXAVFFWPSOV-UHFFFAOYSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-(oxolan-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 107249811
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
CID 84592299
tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl 3-[2-(5,5-dimethylhexan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 114279953
tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]piperidine-1-carboxylate
CID 103748321
tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
CID 115703001
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate (CID 103745414) is tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCNCC2CCOCC2)C1.
What is the InChIKey of tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is PJHBXAVFFWPSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-18(2,3)23-17(21)20-10-4-5-16(14-20)6-9-19-13-15-7-11-22-12-8-15/h15-16,19H,4-14H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 103745414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).