methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate

C13H22N2O3 — CID 135002029

IUPACmethyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC1=CCCCC1)C(C)C
InChIInChI=1S/C13H22N2O3/c1-9(2)11(15-13(17)18-3)12(16)14-10-7-5-4-6-8-10/h7,9,11H,4-6,8H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyQWSPBMJJKHOGFZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.94
Rot. Bonds4

About methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 135002029) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID135002029
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC1=CCCCC1)C(C)C
InChIInChI=1S/C13H22N2O3/c1-9(2)11(15-13(17)18-3)12(16)14-10-7-5-4-6-8-10/h7,9,11H,4-6,8H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyQWSPBMJJKHOGFZ-UHFFFAOYSA-N
XLogP1.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 135002029) is methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC1=CCCCC1)C(C)C.
What is the InChIKey of methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QWSPBMJJKHOGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)11(15-13(17)18-3)12(16)14-10-7-5-4-6-8-10/h7,9,11H,4-6,8H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(cyclohexen-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135002029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).