ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate

C14H21NO5 — CID 134181721

IUPACethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CNC(=O)OCC1=CCCCC1
InChIInChI=1S/C14H21NO5/c1-2-19-13(17)8-12(16)9-15-14(18)20-10-11-6-4-3-5-7-11/h6H,2-5,7-10H2,1H3,(H,15,18)
InChIKeyICQSRVLUALMQCG-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.74
Rot. Bonds7

About ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate

ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate (PubChem CID 134181721) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate
PubChem CID134181721
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CNC(=O)OCC1=CCCCC1
InChIInChI=1S/C14H21NO5/c1-2-19-13(17)8-12(16)9-15-14(18)20-10-11-6-4-3-5-7-11/h6H,2-5,7-10H2,1H3,(H,15,18)
InChIKeyICQSRVLUALMQCG-UHFFFAOYSA-N
XLogP1.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(cyclopenten-1-yl)-3-oxobutanoate
CID 154212044
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate
CID 135072791
cyclohexen-1-ylmethyl N-(4-methoxyphenyl)carbamate
CID 16750613
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethoxyethyl)urea
CID 86998860
ethyl 3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011450
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
ethyl (2S)-2-(cyclopenten-1-ylmethoxy)propanoate
CID 140798004
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate?
The IUPAC name of ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate (CID 134181721) is ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate is CCOC(=O)CC(=O)CNC(=O)OCC1=CCCCC1.
What is the InChIKey of ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate?
The InChIKey is ICQSRVLUALMQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-2-19-13(17)8-12(16)9-15-14(18)20-10-11-6-4-3-5-7-11/h6H,2-5,7-10H2,1H3,(H,15,18).
What are the key properties of ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate?
ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate has a molecular weight of 283.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate is sourced from PubChem (CID 134181721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).