(5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid

C28H23ClN2O5 — CID 58938773

IUPAC(5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23ClN2O5/c29-18-7-5-6-17(12-18)24-13-28(36-30-24)14-25(26(32)33)31(16-28)27(34)35-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,23,25H,13-16H2,(H,32,33)/t25-,28+/m0/s1
InChIKeyBQULXUPJWXQYNI-LBNVMWSVSA-N
MW502.95 g/mol
LogP5.31
Rot. Bonds4

About (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid

(5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid (PubChem CID 58938773) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
PubChem CID58938773
Molecular FormulaC28H23ClN2O5
Molecular Weight502.95 g/mol
Exact Mass502.13
IUPAC Name(5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23ClN2O5/c29-18-7-5-6-17(12-18)24-13-28(36-30-24)14-25(26(32)33)31(16-28)27(34)35-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,23,25H,13-16H2,(H,32,33)/t25-,28+/m0/s1
InChIKeyBQULXUPJWXQYNI-LBNVMWSVSA-N
XLogP5.31
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?
The IUPAC name of (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid (CID 58938773) is (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid.
What is the SMILES notation for (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?
The canonical SMILES for (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid is O=C(O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?
The InChIKey is BQULXUPJWXQYNI-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H23ClN2O5/c29-18-7-5-6-17(12-18)24-13-28(36-30-24)14-25(26(32)33)31(16-28)27(34)35-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,23,25H,13-16H2,(H,32,33)/t25-,28+/m0/s1.
What are the key properties of (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?
(5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid has a molecular weight of 502.95 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid is sourced from PubChem (CID 58938773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).