tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate

C13H23NO3 — CID 87128955

IUPACtert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C2CO2)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-6-4-9(5-7-10)11-8-16-11/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyMBNPRNXPWQBHTN-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate

tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate (PubChem CID 87128955) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate
PubChem CID87128955
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C2CO2)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-6-4-9(5-7-10)11-8-16-11/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyMBNPRNXPWQBHTN-UHFFFAOYSA-N
XLogP2.47
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
tert-butyl N-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexyl]carbamate
CID 170737498
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
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tert-butyl N-(4-arsanylcyclohexyl)carbamate
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tert-butyl N-[3-[(2-cyclopropyloxan-4-yl)amino]cyclobutyl]carbamate
CID 126804109
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733
tert-butyl N-piperidin-1-ium-4-ylcarbamate
CID 6927761
tert-butyl N-[4-(methylideneamino)cyclohexyl]carbamate
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tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate (CID 87128955) is tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C2CO2)CC1.
What is the InChIKey of tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate?
The InChIKey is MBNPRNXPWQBHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-6-4-9(5-7-10)11-8-16-11/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate?
tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate is sourced from PubChem (CID 87128955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).