methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate

C11H17NO4 — CID 177224563

IUPACmethyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC/C=C\[C@@H](OC(N)=O)CC1
InChIInChI=1S/C11H17NO4/c1-15-10(13)8-4-2-3-5-9(7-6-8)16-11(12)14/h3,5,8-9H,2,4,6-7H2,1H3,(H2,12,14)/b5-3-/t8-,9+/m0/s1
InChIKeyBEXVUVCKFHYBAD-LPMXFETPSA-N
MW227.26 g/mol
LogP1.37
Rot. Bonds2

About methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate

methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate (PubChem CID 177224563) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate
PubChem CID177224563
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC/C=C\[C@@H](OC(N)=O)CC1
InChIInChI=1S/C11H17NO4/c1-15-10(13)8-4-2-3-5-9(7-6-8)16-11(12)14/h3,5,8-9H,2,4,6-7H2,1H3,(H2,12,14)/b5-3-/t8-,9+/m0/s1
InChIKeyBEXVUVCKFHYBAD-LPMXFETPSA-N
XLogP1.37
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-hydroxycyclooct-2-en-1-yl) carbamate
CID 123921756
[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
CID 90182632
[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 155426557
methyl 4-oxamoylcyclohexane-1-carboxylate
CID 173390857
(6-methylcyclohex-2-en-1-yl) carbamate
CID 174949561
[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate
CID 146231501
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458936
methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen
CID 159841486
methyl 4-(carbamoylamino)cyclohexane-1-carboxylate
CID 47585856
ethane;methyl cyclohexanecarboxylate
CID 90871014
[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458929

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate?
The IUPAC name of methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate (CID 177224563) is methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate is COC(=O)[C@H]1CC/C=C\[C@@H](OC(N)=O)CC1.
What is the InChIKey of methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate?
The InChIKey is BEXVUVCKFHYBAD-LPMXFETPSA-N. The full InChI is InChI=1S/C11H17NO4/c1-15-10(13)8-4-2-3-5-9(7-6-8)16-11(12)14/h3,5,8-9H,2,4,6-7H2,1H3,(H2,12,14)/b5-3-/t8-,9+/m0/s1.
What are the key properties of methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate?
methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 177224563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).