(2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid

C18H23NO5 — CID 166005390

IUPAC(2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid
SMILESCN(C(=O)O[C@H]1/C=C\CCCCC1)c1ccc([C@@H](O)C(=O)O)cc1
InChIInChI=1S/C18H23NO5/c1-19(14-11-9-13(10-12-14)16(20)17(21)22)18(23)24-15-7-5-3-2-4-6-8-15/h5,7,9-12,15-16,20H,2-4,6,8H2,1H3,(H,21,22)/b7-5-/t15-,16+/m0/s1
InChIKeyDFGBTBRTUATLLU-JKWYKVDLSA-N
MW333.38 g/mol
LogP3.27
Rot. Bonds4

About (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid

(2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid (PubChem CID 166005390) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid
PubChem CID166005390
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid
SMILESCN(C(=O)O[C@H]1/C=C\CCCCC1)c1ccc([C@@H](O)C(=O)O)cc1
InChIInChI=1S/C18H23NO5/c1-19(14-11-9-13(10-12-14)16(20)17(21)22)18(23)24-15-7-5-3-2-4-6-8-15/h5,7,9-12,15-16,20H,2-4,6,8H2,1H3,(H,21,22)/b7-5-/t15-,16+/m0/s1
InChIKeyDFGBTBRTUATLLU-JKWYKVDLSA-N
XLogP3.27
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid?
The IUPAC name of (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid (CID 166005390) is (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid is CN(C(=O)O[C@H]1/C=C\CCCCC1)c1ccc([C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid?
The InChIKey is DFGBTBRTUATLLU-JKWYKVDLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-19(14-11-9-13(10-12-14)16(20)17(21)22)18(23)24-15-7-5-3-2-4-6-8-15/h5,7,9-12,15-16,20H,2-4,6,8H2,1H3,(H,21,22)/b7-5-/t15-,16+/m0/s1.
What are the key properties of (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid?
(2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid has a molecular weight of 333.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 166005390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).