benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate

C26H32N2O8 — CID 167639361

IUPACbenzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate
SMILESO=C(NC1COCC(O)C1)OCc1ccccc1.O=C1COCC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO4.C13H15NO4/c2*15-12-6-11(8-17-9-12)14-13(16)18-7-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16);1-5,11H,6-9H2,(H,14,16)
InChIKeyOYCVIKWSGFTDLJ-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.33
Rot. Bonds6

About benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate

benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate (PubChem CID 167639361) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate
PubChem CID167639361
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Namebenzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate
SMILESO=C(NC1COCC(O)C1)OCc1ccccc1.O=C1COCC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO4.C13H15NO4/c2*15-12-6-11(8-17-9-12)14-13(16)18-7-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16);1-5,11H,6-9H2,(H,14,16)
InChIKeyOYCVIKWSGFTDLJ-UHFFFAOYSA-N
XLogP2.33
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid
CID 158931508
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate?
The IUPAC name of benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate (CID 167639361) is benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate?
The canonical SMILES for benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate is O=C(NC1COCC(O)C1)OCc1ccccc1.O=C1COCC(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate?
The InChIKey is OYCVIKWSGFTDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.C13H15NO4/c2*15-12-6-11(8-17-9-12)14-13(16)18-7-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16);1-5,11H,6-9H2,(H,14,16).
What are the key properties of benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate?
benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate has a molecular weight of 500.55 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate is sourced from PubChem (CID 167639361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).