(1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H16N2O4 — CID 95309295

IUPAC(1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C1NCc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc21
InChIInChI=1S/C16H16N2O4/c19-14-13-7-10(6-5-9(13)8-17-14)18-15(20)11-3-1-2-4-12(11)16(21)22/h1-2,5-7,11-12H,3-4,8H2,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyRCMSONRCGLEUEM-RYUDHWBXSA-N
MW300.31 g/mol
LogP1.54
Rot. Bonds3

About (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 95309295) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID95309295
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C1NCc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc21
InChIInChI=1S/C16H16N2O4/c19-14-13-7-10(6-5-9(13)8-17-14)18-15(20)11-3-1-2-4-12(11)16(21)22/h1-2,5-7,11-12H,3-4,8H2,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyRCMSONRCGLEUEM-RYUDHWBXSA-N
XLogP1.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 95309295) is (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C1NCc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc21.
What is the InChIKey of (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RCMSONRCGLEUEM-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-14-13-7-10(6-5-9(13)8-17-14)18-15(20)11-3-1-2-4-12(11)16(21)22/h1-2,5-7,11-12H,3-4,8H2,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 95309295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).