tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate

C13H23NO7 — CID 121483391

IUPACtert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO7/c1-12(2,3)21-11(18)14-4-7-8(16)9(17)13(5-15)6-19-10(7)20-13/h7-10,15-17H,4-6H2,1-3H3,(H,14,18)/t7-,8-,9-,10+,13+/m1/s1
InChIKeyHHBCNCQPQCEZFD-LGMRYKSHSA-N
MW305.33 g/mol
LogP-1.03
Rot. Bonds3

About tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate

tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate (PubChem CID 121483391) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate
PubChem CID121483391
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Nametert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO7/c1-12(2,3)21-11(18)14-4-7-8(16)9(17)13(5-15)6-19-10(7)20-13/h7-10,15-17H,4-6H2,1-3H3,(H,14,18)/t7-,8-,9-,10+,13+/m1/s1
InChIKeyHHBCNCQPQCEZFD-LGMRYKSHSA-N
XLogP-1.03
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 118520791
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid
CID 166975558
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
CID 155006549
tert-butyl N-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21029270
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[2-(hydroxymethyl)spiro[2.2]pentan-5-yl]methyl]carbamate
CID 170911752
methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 158061142
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-(2,8-dioxa-5-azaspiro[3.5]nonan-7-ylmethyl)carbamate
CID 170917977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate (CID 121483391) is tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate?
The InChIKey is HHBCNCQPQCEZFD-LGMRYKSHSA-N. The full InChI is InChI=1S/C13H23NO7/c1-12(2,3)21-11(18)14-4-7-8(16)9(17)13(5-15)6-19-10(7)20-13/h7-10,15-17H,4-6H2,1-3H3,(H,14,18)/t7-,8-,9-,10+,13+/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate?
tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate has a molecular weight of 305.33 g/mol, XLogP of -1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate is sourced from PubChem (CID 121483391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).