[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate

C14H15ClN2O4 — CID 91032242

IUPAC[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(c2ccc(Cl)cc2)NOC12CCNCC2
InChIInChI=1S/C14H15ClN2O4/c15-10-3-1-9(2-4-10)11-12(20-13(18)19)14(21-17-11)5-7-16-8-6-14/h1-4,16-17H,5-8H2,(H,18,19)
InChIKeyZTCVPSSTOZNDNJ-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.36
Rot. Bonds2

About [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate

[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate (PubChem CID 91032242) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
PubChem CID91032242
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(c2ccc(Cl)cc2)NOC12CCNCC2
InChIInChI=1S/C14H15ClN2O4/c15-10-3-1-9(2-4-10)11-12(20-13(18)19)14(21-17-11)5-7-16-8-6-14/h1-4,16-17H,5-8H2,(H,18,19)
InChIKeyZTCVPSSTOZNDNJ-UHFFFAOYSA-N
XLogP2.36
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90822069
[3-(4-Chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] hydrogen carbonate
CID 91220191
Tert-butyl [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
CID 91371639

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate (CID 91032242) is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate.
What is the SMILES notation for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The canonical SMILES for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate is O=C(O)OC1=C(c2ccc(Cl)cc2)NOC12CCNCC2.
What is the InChIKey of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The InChIKey is ZTCVPSSTOZNDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c15-10-3-1-9(2-4-10)11-12(20-13(18)19)14(21-17-11)5-7-16-8-6-14/h1-4,16-17H,5-8H2,(H,18,19).
What are the key properties of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate has a molecular weight of 310.74 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate is sourced from PubChem (CID 91032242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).