methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate

C10H15NO3 — CID 112617086

IUPACmethyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCC1CC=CCC1
InChIInChI=1S/C10H15NO3/c1-14-10(13)9(12)11-7-8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3,(H,11,12)
InChIKeyYXVFVMKLCGENBE-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.63
Rot. Bonds2

About methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate

methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate (PubChem CID 112617086) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate
PubChem CID112617086
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCC1CC=CCC1
InChIInChI=1S/C10H15NO3/c1-14-10(13)9(12)11-7-8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3,(H,11,12)
InChIKeyYXVFVMKLCGENBE-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-(cyclohex-3-en-1-ylmethyl)carbamate
CID 116655281
1-(cyclohex-3-en-1-ylmethyl)-3-propylurea
CID 89090826
methyl 2-cyclohex-3-en-1-ylacetate
CID 12739784
N-(cyclohex-3-en-1-ylmethyl)-2,2,2-trifluoroacetamide
CID 54046672
N-(cyclohex-3-en-1-ylmethyl)-2,2-difluoroacetamide
CID 103515679
methyl 3-cyclohex-3-en-1-ylpropanoate
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3-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-methyl-1-prop-2-enylurea
CID 99823111
methyl (3R)-1-[[(1R)-cyclohex-3-en-1-yl]methylcarbamoyl]piperidine-3-carboxylate
CID 124593338
methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate
CID 95192852
N-(cyclohex-3-en-1-ylmethyl)-3,5-dimethylpiperidine-1-carboxamide
CID 60593450
N-(cyclohex-3-en-1-ylmethyl)-1-cyclohexylmethanamine
CID 43215811
3-(cyclohex-3-en-1-ylmethyl)-1-(2-ethoxyethyl)-1-methylurea
CID 75441330

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate (CID 112617086) is methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate is COC(=O)C(=O)NCC1CC=CCC1.
What is the InChIKey of methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate?
The InChIKey is YXVFVMKLCGENBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-14-10(13)9(12)11-7-8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3,(H,11,12).
What are the key properties of methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate?
methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate has a molecular weight of 197.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate is sourced from PubChem (CID 112617086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).