tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate

C14H22N2O4 — CID 123820730

IUPACtert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate
SMILESCOn1c(O)c(CC2=CCCC2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)15-11(12(17)16(15)19-4)9-10-7-5-6-8-10/h7,17H,5-6,8-9H2,1-4H3
InChIKeyVHNSPJSFOQEIJR-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate

tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate (PubChem CID 123820730) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate
PubChem CID123820730
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate
SMILESCOn1c(O)c(CC2=CCCC2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)15-11(12(17)16(15)19-4)9-10-7-5-6-8-10/h7,17H,5-6,8-9H2,1-4H3
InChIKeyVHNSPJSFOQEIJR-UHFFFAOYSA-N
XLogP2.49
TPSA65.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate
CID 130394628
2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174886169
tert-butyl N-[1-(cyclopenten-1-yl)propan-2-yl]carbamate
CID 170129188
tert-butyl N-[3-(cyclopenten-1-yl)-2-oxopropyl]-N-methylcarbamate
CID 165471310
1-(cyclopenten-1-yl)-3,3-dimethylbutan-2-one
CID 130840952
tert-butyl (3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 31327704
tert-butyl 2-[2-[2-(cyclopenten-1-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
CID 106169185
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid
CID 166402844
tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636503
tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[3-(cyclopenten-1-yl)propyl]pyrrolidine-1-carboxylate
CID 122400427
tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate
CID 163455770
2-[2-(cyclopenten-1-yl)ethylamino]-N-methylacetamide
CID 106173871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate (CID 123820730) is tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate is COn1c(O)c(CC2=CCCC2)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate?
The InChIKey is VHNSPJSFOQEIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)15-11(12(17)16(15)19-4)9-10-7-5-6-8-10/h7,17H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate?
tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclopenten-1-ylmethyl)-3-hydroxy-2-methoxydiazete-1-carboxylate is sourced from PubChem (CID 123820730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).