[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate

C13H26N2O4 — CID 20266

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IUPAC[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate
SMILESCCCCNC(=O)OCC(C)(CCC)COC(N)=O
InChIInChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyPRBORDFJHHAISJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.41
Rot. Bonds9

About [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate

[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate (PubChem CID 20266) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate.

Molecular Properties

Compound Name[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate
PubChem CID20266
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate
SMILESCCCCNC(=O)OCC(C)(CCC)COC(N)=O
InChIInChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyPRBORDFJHHAISJ-UHFFFAOYSA-N
XLogP2.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carisoprodol
CID 2576
Lorbamate
CID 32322
Carbamic acid, isopropyl-, 2-methyl-2-propyltrimethylene ester
CID 15601
2-(Hydroxymethyl)-2-methylpentyl hydrogen (2-methylpropyl)carbonimidate
CID 117181
2-(Hydroxymethyl)-2-methylpentyl hydrogen propylcarbonimidate
CID 117245
2-(Hydroxymethyl)-2-methylpentyl hydrogen ethylcarbonimidate
CID 213076
(S)-carisoprodol
CID 6603791
(R)-carisoprodol
CID 36688149
Carbamic acid, (2,2-diethyl-1,3-propylene)di-, diethyl ester
CID 44942
1,3-Propanediol, 2,2-diethyl-, carbamate isopropylcarbamate
CID 89606
1,3-Propanediol, 2-methyl-2-propyl-, butylcarbamate
CID 90977
1,3-Propanediol, 2-methyl-2-propyl-, dimethylcarbamate, isobutylcarbamate
CID 115628

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate?
The IUPAC name of [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate (CID 20266) is [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate.
What is the SMILES notation for [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate?
The canonical SMILES for [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate is CCCCNC(=O)OCC(C)(CCC)COC(N)=O.
What is the InChIKey of [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate?
The InChIKey is PRBORDFJHHAISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate?
[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate has a molecular weight of 274.36 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate is sourced from PubChem (CID 20266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).