[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate

C15H28N4O8 — CID 145215020

IUPAC[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(COC(N)=O)(COC(=O)NC)COC(=O)NC(C)C
InChIInChI=1S/C15H28N4O8/c1-5-18-13(22)26-8-15(6-24-11(16)20,7-25-12(21)17-4)9-27-14(23)19-10(2)3/h10H,5-9H2,1-4H3,(H2,16,20)(H,17,21)(H,18,22)(H,19,23)
InChIKeyZXBNITTWYNYELG-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.30
Rot. Bonds10

About [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate

[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate (PubChem CID 145215020) has the molecular formula C15H28N4O8 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate.

Molecular Properties

Compound Name[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate
PubChem CID145215020
Molecular FormulaC15H28N4O8
Molecular Weight392.41 g/mol
Exact Mass392.19
IUPAC Name[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(COC(N)=O)(COC(=O)NC)COC(=O)NC(C)C
InChIInChI=1S/C15H28N4O8/c1-5-18-13(22)26-8-15(6-24-11(16)20,7-25-12(21)17-4)9-27-14(23)19-10(2)3/h10H,5-9H2,1-4H3,(H2,16,20)(H,17,21)(H,18,22)(H,19,23)
InChIKeyZXBNITTWYNYELG-UHFFFAOYSA-N
XLogP0.30
TPSA167.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane
CID 171636121
acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
CID 134348106
2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176
[2-hydroxy-3-(propan-2-ylcarbamoyloxy)propyl] N-methylcarbamate
CID 88940708
[2-(ethylcarbamoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 134452927
[2-[carbamoyloxy(dideuterio)methyl]-2-methylpentyl] N-propan-2-ylcarbamate
CID 45110489
2,2-bis(hydroxymethyl)butyl N-methylcarbamate
CID 87800548
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
[2,2-dimethyl-3-(methylamino)propyl] N-ethylcarbamate
CID 87800616
2,2,3,3-tetrafluoropropyl N-ethylcarbamate
CID 137320402
2-hydroxyethyl N-propan-2-ylcarbamate
CID 71382722
[3-(ethylcarbamoyloxy)-2-methylpropyl] N-ethylcarbamate
CID 58493133

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate?
The IUPAC name of [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate (CID 145215020) is [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate.
What is the SMILES notation for [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate?
The canonical SMILES for [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate is CCNC(=O)OCC(COC(N)=O)(COC(=O)NC)COC(=O)NC(C)C.
What is the InChIKey of [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate?
The InChIKey is ZXBNITTWYNYELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O8/c1-5-18-13(22)26-8-15(6-24-11(16)20,7-25-12(21)17-4)9-27-14(23)19-10(2)3/h10H,5-9H2,1-4H3,(H2,16,20)(H,17,21)(H,18,22)(H,19,23).
What are the key properties of [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate?
[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate has a molecular weight of 392.41 g/mol, XLogP of 0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate is sourced from PubChem (CID 145215020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).