[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate

C17H29NO3 — CID 146231501

IUPAC[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1/C=C\CC[C@H](C(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H29NO3/c1-12(2)18-16(20)21-14-9-7-6-8-13(10-11-14)15(19)17(3,4)5/h7,9,12-14H,6,8,10-11H2,1-5H3,(H,18,20)/b9-7-/t13-,14?/m0/s1
InChIKeyNXTFPDYAFRBMSK-RSRMNXEQSA-N
MW295.42 g/mol
LogP3.85
Rot. Bonds3

About [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate

[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate (PubChem CID 146231501) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate
PubChem CID146231501
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1/C=C\CC[C@H](C(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H29NO3/c1-12(2)18-16(20)21-14-9-7-6-8-13(10-11-14)15(19)17(3,4)5/h7,9,12-14H,6,8,10-11H2,1-5H3,(H,18,20)/b9-7-/t13-,14?/m0/s1
InChIKeyNXTFPDYAFRBMSK-RSRMNXEQSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458936
[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 155426557
methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate
CID 177224563
[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
CID 90182632
[(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 118458934
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
[(2E)-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-ethylcarbamate
CID 122495968
O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate
CID 101177105
[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458928
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458929
[(2E)-6-aminocyclooct-2-en-1-yl] N-iodocarbamate
CID 174338322

Frequently Asked Questions

What is the IUPAC name of [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate (CID 146231501) is [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1/C=C\CC[C@H](C(=O)C(C)(C)C)CC1.
What is the InChIKey of [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate?
The InChIKey is NXTFPDYAFRBMSK-RSRMNXEQSA-N. The full InChI is InChI=1S/C17H29NO3/c1-12(2)18-16(20)21-14-9-7-6-8-13(10-11-14)15(19)17(3,4)5/h7,9,12-14H,6,8,10-11H2,1-5H3,(H,18,20)/b9-7-/t13-,14?/m0/s1.
What are the key properties of [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate?
[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate has a molecular weight of 295.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 146231501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).