2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid

C16H18ClNO4 — CID 146136952

IUPAC2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C1Cc2ccc(Cl)cc21)C1CCOCC1
InChIInChI=1S/C16H18ClNO4/c17-11-2-1-10-7-14(13(10)8-11)16(21)18(9-15(19)20)12-3-5-22-6-4-12/h1-2,8,12,14H,3-7,9H2,(H,19,20)
InChIKeyCSVWXABNABBGFU-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.07
Rot. Bonds4

About 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid

2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid (PubChem CID 146136952) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid
PubChem CID146136952
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C1Cc2ccc(Cl)cc21)C1CCOCC1
InChIInChI=1S/C16H18ClNO4/c17-11-2-1-10-7-14(13(10)8-11)16(21)18(9-15(19)20)12-3-5-22-6-4-12/h1-2,8,12,14H,3-7,9H2,(H,19,20)
InChIKeyCSVWXABNABBGFU-UHFFFAOYSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid (CID 146136952) is 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)C1Cc2ccc(Cl)cc21)C1CCOCC1.
What is the InChIKey of 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid?
The InChIKey is CSVWXABNABBGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c17-11-2-1-10-7-14(13(10)8-11)16(21)18(9-15(19)20)12-3-5-22-6-4-12/h1-2,8,12,14H,3-7,9H2,(H,19,20).
What are the key properties of 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid?
2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid has a molecular weight of 323.78 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 146136952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).