benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate

C24H24N2O9 — CID 161325295

IUPACbenzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate
SMILESO=C1CC(NC(=O)OCc2ccccc2)C(=O)O1.O=C1CC(NC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C12H11NO5.C12H13NO4/c14-10-6-9(11(15)18-10)13-12(16)17-7-8-4-2-1-3-5-8;14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,9H,6-7H2,(H,13,16);1-5,10H,6-8H2,(H,13,15)
InChIKeyVKRNLXMQZLNAKR-UHFFFAOYSA-N
MW484.46 g/mol
LogP1.98
Rot. Bonds6

About benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate

benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate (PubChem CID 161325295) has the molecular formula C24H24N2O9 and a molecular weight of 484.46 g/mol. Its IUPAC name is benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate
PubChem CID161325295
Molecular FormulaC24H24N2O9
Molecular Weight484.46 g/mol
Exact Mass484.15
IUPAC Namebenzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate
SMILESO=C1CC(NC(=O)OCc2ccccc2)C(=O)O1.O=C1CC(NC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C12H11NO5.C12H13NO4/c14-10-6-9(11(15)18-10)13-12(16)17-7-8-4-2-1-3-5-8;14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,9H,6-7H2,(H,13,16);1-5,10H,6-8H2,(H,13,15)
InChIKeyVKRNLXMQZLNAKR-UHFFFAOYSA-N
XLogP1.98
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 102080822
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CID 102482315
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
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CID 131219269
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benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate
CID 19863727
benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate
CID 167639361
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid
CID 158931508

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate?
The IUPAC name of benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate (CID 161325295) is benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate?
The canonical SMILES for benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate is O=C1CC(NC(=O)OCc2ccccc2)C(=O)O1.O=C1CC(NC(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate?
The InChIKey is VKRNLXMQZLNAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5.C12H13NO4/c14-10-6-9(11(15)18-10)13-12(16)17-7-8-4-2-1-3-5-8;14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,9H,6-7H2,(H,13,16);1-5,10H,6-8H2,(H,13,15).
What are the key properties of benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate?
benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate has a molecular weight of 484.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate is sourced from PubChem (CID 161325295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).