[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate

C14H23NO5 — CID 170907920

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
SMILESCC(=O)OCC12CCC(NC(=O)OC(C)(C)C)(CO1)C2
InChIInChI=1S/C14H23NO5/c1-10(16)18-9-14-6-5-13(7-14,8-19-14)15-11(17)20-12(2,3)4/h5-9H2,1-4H3,(H,15,17)
InChIKeyYPDMGVPJVTVDJD-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.77
Rot. Bonds3

About [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate

[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate (PubChem CID 170907920) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
PubChem CID170907920
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
SMILESCC(=O)OCC12CCC(NC(=O)OC(C)(C)C)(CO1)C2
InChIInChI=1S/C14H23NO5/c1-10(16)18-9-14-6-5-13(7-14,8-19-14)15-11(17)20-12(2,3)4/h5-9H2,1-4H3,(H,15,17)
InChIKeyYPDMGVPJVTVDJD-UHFFFAOYSA-N
XLogP1.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate with MolForge

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Related Compounds

tert-butyl N-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate
CID 155957698
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
CID 166000369
tert-butyl N-(4-amino-1-bicyclo[2.2.1]heptanyl)carbamate;hydrochloride
CID 134819026
2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid
CID 176579411
tert-butyl N-[3-(2-amino-2-oxoethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 146204169
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
tert-butyl N-[(1R,5S)-5-amino-1-bicyclo[3.2.1]octanyl]carbamate
CID 95396658
tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
tert-butyl N-(5-hydroxy-3-oxabicyclo[3.1.1]heptan-1-yl)carbamate
CID 163301402
tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71153148
tert-butyl N-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 169150003

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate (CID 170907920) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate is CC(=O)OCC12CCC(NC(=O)OC(C)(C)C)(CO1)C2.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The InChIKey is YPDMGVPJVTVDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-10(16)18-9-14-6-5-13(7-14,8-19-14)15-11(17)20-12(2,3)4/h5-9H2,1-4H3,(H,15,17).
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate has a molecular weight of 285.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate is sourced from PubChem (CID 170907920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).