tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate

C11H19NO5 — CID 10634091

IUPACtert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-9(16-6)8(14)7(5)13/h5-9,13-14H,4H2,1-3H3,(H,12,15)/t5-,6+,7-,8-,9+/m0/s1
InChIKeyNZTHJLUHDBSSDF-QKAWAISNSA-N
MW245.27 g/mol
LogP-0.23
Rot. Bonds1

About tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate

tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate (PubChem CID 10634091) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
PubChem CID10634091
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Nametert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-9(16-6)8(14)7(5)13/h5-9,13-14H,4H2,1-3H3,(H,12,15)/t5-,6+,7-,8-,9+/m0/s1
InChIKeyNZTHJLUHDBSSDF-QKAWAISNSA-N
XLogP-0.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(2S,3S,4S)-3,6-dihydroxy-2-methyloxan-4-yl]carbamate
CID 15344114
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 155254697
tert-butyl N-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 97052837
tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxyspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]carbamate
CID 118144710
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate
CID 140529248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate (CID 10634091) is tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@H]1O.
What is the InChIKey of tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate?
The InChIKey is NZTHJLUHDBSSDF-QKAWAISNSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-9(16-6)8(14)7(5)13/h5-9,13-14H,4H2,1-3H3,(H,12,15)/t5-,6+,7-,8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate?
tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate has a molecular weight of 245.27 g/mol, XLogP of -0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate is sourced from PubChem (CID 10634091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).