methyl 4-(carbamoylamino)cyclohexane-1-carboxylate

C9H16N2O3 — CID 47585856

IUPACmethyl 4-(carbamoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(N)=O)CC1
InChIInChI=1S/C9H16N2O3/c1-14-8(12)6-2-4-7(5-3-6)11-9(10)13/h6-7H,2-5H2,1H3,(H3,10,11,13)
InChIKeyKTXPJKRWLNTZPB-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.39
Rot. Bonds2

About methyl 4-(carbamoylamino)cyclohexane-1-carboxylate

methyl 4-(carbamoylamino)cyclohexane-1-carboxylate (PubChem CID 47585856) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl 4-(carbamoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(carbamoylamino)cyclohexane-1-carboxylate
PubChem CID47585856
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl 4-(carbamoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(N)=O)CC1
InChIInChI=1S/C9H16N2O3/c1-14-8(12)6-2-4-7(5-3-6)11-9(10)13/h6-7H,2-5H2,1H3,(H3,10,11,13)
InChIKeyKTXPJKRWLNTZPB-UHFFFAOYSA-N
XLogP0.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(cyclopropanecarbonylamino)cyclohexane-1-carboxylate
CID 115617179
1,3-bis[4-(carbamoylamino)cyclohexyl]urea
CID 163452854
(4-chlorocyclohexyl)urea
CID 86732946
methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate
CID 112753620
methyl 4-oxamoylcyclohexane-1-carboxylate
CID 173390857
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
methyl 4-formamidocyclohexane-1-carboxylate
CID 89096292
methyl 3-acetamidocyclopentane-1-carboxylate
CID 67383463
methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate
CID 70075440
cyclobutylurea;ethane
CID 145319429
methyl 4-(hexanoylamino)cyclohexane-1-carboxylate
CID 112689997

Frequently Asked Questions

What is the IUPAC name of methyl 4-(carbamoylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(carbamoylamino)cyclohexane-1-carboxylate (CID 47585856) is methyl 4-(carbamoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(carbamoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(carbamoylamino)cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(N)=O)CC1.
What is the InChIKey of methyl 4-(carbamoylamino)cyclohexane-1-carboxylate?
The InChIKey is KTXPJKRWLNTZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-14-8(12)6-2-4-7(5-3-6)11-9(10)13/h6-7H,2-5H2,1H3,(H3,10,11,13).
What are the key properties of methyl 4-(carbamoylamino)cyclohexane-1-carboxylate?
methyl 4-(carbamoylamino)cyclohexane-1-carboxylate has a molecular weight of 200.24 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(carbamoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 47585856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).