tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate

C13H24N2O3 — CID 87133691

IUPACtert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CO2)CC1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)14-10-4-6-15(7-5-10)8-11-9-17-11/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyPMJZYBDVIVHQPP-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.37
Rot. Bonds3

About tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate (PubChem CID 87133691) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
PubChem CID87133691
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CO2)CC1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)14-10-4-6-15(7-5-10)8-11-9-17-11/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyPMJZYBDVIVHQPP-UHFFFAOYSA-N
XLogP1.37
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 86662008
[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
CID 174605400
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]carbamate
CID 86330277
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylcarbamic acid
CID 90951819
tert-butyl N-[1-(2-ethylsulfanylethyl)piperidin-4-yl]carbamate
CID 69118169
tert-butyl N-[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]carbamate
CID 53256386
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-sulfinic acid
CID 19706124
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate
CID 71628648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate (CID 87133691) is tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC2CO2)CC1.
What is the InChIKey of tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate?
The InChIKey is PMJZYBDVIVHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)14-10-4-6-15(7-5-10)8-11-9-17-11/h10-11H,4-9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 87133691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).