[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride

C10H16ClNO4 — CID 102213166

IUPAC[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride
SMILESCCOC(=O)C1=CC[C@@]([NH3+])(C(=O)OC)C1.[Cl-]
InChIInChI=1S/C10H15NO4.ClH/c1-3-15-8(12)7-4-5-10(11,6-7)9(13)14-2;/h4H,3,5-6,11H2,1-2H3;1H/t10-;/m0./s1
InChIKeyLUTGFRGAFIOXKE-PPHPATTJSA-N
MW249.69 g/mol
LogP-3.57
Rot. Bonds3

About [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride

[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride (PubChem CID 102213166) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride.

Molecular Properties

Compound Name[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride
PubChem CID102213166
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Name[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride
SMILESCCOC(=O)C1=CC[C@@]([NH3+])(C(=O)OC)C1.[Cl-]
InChIInChI=1S/C10H15NO4.ClH/c1-3-15-8(12)7-4-5-10(11,6-7)9(13)14-2;/h4H,3,5-6,11H2,1-2H3;1H/t10-;/m0./s1
InChIKeyLUTGFRGAFIOXKE-PPHPATTJSA-N
XLogP-3.57
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 5-3.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1,2-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 141171955
dipropyl 1-methylcyclopent-3-ene-1,3-dicarboxylate
CID 66858398
tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
CID 101479592
4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate
CID 11005970
ethyl 4-methyl-4-pentylcyclohexene-1-carboxylate
CID 70882301
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl cycloundecene-1-carboxylate
CID 154164177
3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate
CID 10928516
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
diethyl 3-(1-cyclopropylideneethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 101382043
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride?
The IUPAC name of [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride (CID 102213166) is [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride.
What is the SMILES notation for [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride?
The canonical SMILES for [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride is CCOC(=O)C1=CC[C@@]([NH3+])(C(=O)OC)C1.[Cl-].
What is the InChIKey of [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride?
The InChIKey is LUTGFRGAFIOXKE-PPHPATTJSA-N. The full InChI is InChI=1S/C10H15NO4.ClH/c1-3-15-8(12)7-4-5-10(11,6-7)9(13)14-2;/h4H,3,5-6,11H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride?
[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride has a molecular weight of 249.69 g/mol, XLogP of -3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride is sourced from PubChem (CID 102213166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).