benzyl N-(1,4-dioxepan-6-yl)carbamate

C13H17NO4 — CID 131219269

IUPACbenzyl N-(1,4-dioxepan-6-yl)carbamate
SMILESO=C(NC1COCCOC1)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c15-13(14-12-9-16-6-7-17-10-12)18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)
InChIKeyCALDGRDYKXAXCP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.33
Rot. Bonds3

About benzyl N-(1,4-dioxepan-6-yl)carbamate

benzyl N-(1,4-dioxepan-6-yl)carbamate (PubChem CID 131219269) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl N-(1,4-dioxepan-6-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,4-dioxepan-6-yl)carbamate
PubChem CID131219269
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl N-(1,4-dioxepan-6-yl)carbamate
SMILESO=C(NC1COCCOC1)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c15-13(14-12-9-16-6-7-17-10-12)18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)
InChIKeyCALDGRDYKXAXCP-UHFFFAOYSA-N
XLogP1.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
(3R,4R)-4-(phenylmethoxycarbonylamino)oxolane-3-carboxylic acid
CID 175653873
benzyl N-[(3R,4R)-4-bromooxolan-3-yl]carbamate
CID 140651017
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate
CID 86730957
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,4-dioxepan-6-yl)carbamate?
The IUPAC name of benzyl N-(1,4-dioxepan-6-yl)carbamate (CID 131219269) is benzyl N-(1,4-dioxepan-6-yl)carbamate.
What is the SMILES notation for benzyl N-(1,4-dioxepan-6-yl)carbamate?
The canonical SMILES for benzyl N-(1,4-dioxepan-6-yl)carbamate is O=C(NC1COCCOC1)OCc1ccccc1.
What is the InChIKey of benzyl N-(1,4-dioxepan-6-yl)carbamate?
The InChIKey is CALDGRDYKXAXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-13(14-12-9-16-6-7-17-10-12)18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15).
What are the key properties of benzyl N-(1,4-dioxepan-6-yl)carbamate?
benzyl N-(1,4-dioxepan-6-yl)carbamate has a molecular weight of 251.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,4-dioxepan-6-yl)carbamate is sourced from PubChem (CID 131219269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).