methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate

C13H25NO3 — CID 130436609

IUPACmethyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate
SMILESCCC(C)(C)C(NC(=O)OC)C1CCOCC1
InChIInChI=1S/C13H25NO3/c1-5-13(2,3)11(14-12(15)16-4)10-6-8-17-9-7-10/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyFEPGDGUBMRBBCI-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.57
Rot. Bonds4

About methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate

methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate (PubChem CID 130436609) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate
PubChem CID130436609
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate
SMILESCCC(C)(C)C(NC(=O)OC)C1CCOCC1
InChIInChI=1S/C13H25NO3/c1-5-13(2,3)11(14-12(15)16-4)10-6-8-17-9-7-10/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyFEPGDGUBMRBBCI-UHFFFAOYSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[2-amino-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123481327
methyl N-[(1R)-3-methyl-1-(oxan-4-yl)-2-oxobutyl]carbamate
CID 59470809
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate
CID 123667070
methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 163669024
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120686254
2-methoxy-2-methyl-N-[1-(oxan-4-yl)ethyl]propanamide
CID 103769337
2,2-dimethyl-1-(oxolan-3-yl)-N-propylbutan-1-amine
CID 115856711
2-ethyl-2-methoxy-1-(oxan-4-yl)butan-1-ol
CID 116752752
methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate
CID 62395274

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate?
The IUPAC name of methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate (CID 130436609) is methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate.
What is the SMILES notation for methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate?
The canonical SMILES for methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate is CCC(C)(C)C(NC(=O)OC)C1CCOCC1.
What is the InChIKey of methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate?
The InChIKey is FEPGDGUBMRBBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-13(2,3)11(14-12(15)16-4)10-6-8-17-9-7-10/h10-11H,5-9H2,1-4H3,(H,14,15).
What are the key properties of methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate?
methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate is sourced from PubChem (CID 130436609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).