[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate

C14H19NO4 — CID 70818689

IUPAC[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CCOC[C@@H]1CO
InChIInChI=1S/C14H19NO4/c16-9-12-10-18-7-6-13(12)19-14(17)15-8-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,15,17)/t12-,13-/m0/s1
InChIKeyFXCQFGPJUOJBHO-STQMWFEESA-N
MW265.31 g/mol
LogP1.31
Rot. Bonds4

About [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate

[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate (PubChem CID 70818689) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate
PubChem CID70818689
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CCOC[C@@H]1CO
InChIInChI=1S/C14H19NO4/c16-9-12-10-18-7-6-13(12)19-14(17)15-8-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,15,17)/t12-,13-/m0/s1
InChIKeyFXCQFGPJUOJBHO-STQMWFEESA-N
XLogP1.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-aminocyclohexyl) N-benzylcarbamate
CID 107654721
(2-hydroxycyclohexyl) N-benzylcarbamate
CID 174552580
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[2-(methylamino)cyclohexyl] N-benzylcarbamate
CID 107654729
[(3S)-2-oxopyrrolidin-3-yl] N-benzylcarbamate
CID 174732822
[(1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentyl] N-benzylcarbamate
CID 66880105
[3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl] N-benzylcarbamate
CID 175263184
[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 75116761
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-aminobenzoate
CID 45487248
(2,2-difluorospiro[2.5]octan-6-yl) N-benzylcarbamate
CID 177145440
1-oxa-8-azaspiro[4.5]decan-3-yl N-benzylcarbamate
CID 107654733
[2-(3-fluoromorpholin-4-yl)phenyl] N-benzylcarbamate
CID 175399765

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate (CID 70818689) is [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate is O=C(NCc1ccccc1)O[C@H]1CCOC[C@@H]1CO.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate?
The InChIKey is FXCQFGPJUOJBHO-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO4/c16-9-12-10-18-7-6-13(12)19-14(17)15-8-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,15,17)/t12-,13-/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate?
[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate has a molecular weight of 265.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate is sourced from PubChem (CID 70818689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).