methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate

C17H19ClN2O3 — CID 90787234

IUPACmethyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(C=C(C3(c4ccc(Cl)cc4)CC3)NO2)CN1
InChIInChI=1S/C17H19ClN2O3/c1-22-15(21)13-8-16(10-19-13)9-14(20-23-16)17(6-7-17)11-2-4-12(18)5-3-11/h2-5,9,13,19-20H,6-8,10H2,1H3/t13-,16?/m0/s1
InChIKeySWVYZCDFVKOSEZ-KNVGNIICSA-N
MW334.80 g/mol
LogP2.06
Rot. Bonds3

About methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate

methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate (PubChem CID 90787234) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate
PubChem CID90787234
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Namemethyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(C=C(C3(c4ccc(Cl)cc4)CC3)NO2)CN1
InChIInChI=1S/C17H19ClN2O3/c1-22-15(21)13-8-16(10-19-13)9-14(20-23-16)17(6-7-17)11-2-4-12(18)5-3-11/h2-5,9,13,19-20H,6-8,10H2,1H3/t13-,16?/m0/s1
InChIKeySWVYZCDFVKOSEZ-KNVGNIICSA-N
XLogP2.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate?
The IUPAC name of methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate (CID 90787234) is methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate.
What is the SMILES notation for methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate?
The canonical SMILES for methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate is COC(=O)[C@@H]1CC2(C=C(C3(c4ccc(Cl)cc4)CC3)NO2)CN1.
What is the InChIKey of methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate?
The InChIKey is SWVYZCDFVKOSEZ-KNVGNIICSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-22-15(21)13-8-16(10-19-13)9-14(20-23-16)17(6-7-17)11-2-4-12(18)5-3-11/h2-5,9,13,19-20H,6-8,10H2,1H3/t13-,16?/m0/s1.
What are the key properties of methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate?
methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-3-[1-(4-chlorophenyl)cyclopropyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylate is sourced from PubChem (CID 90787234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).