2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid

C18H17NO3 — CID 164641554

IUPAC2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc21
InChIInChI=1S/C18H17NO3/c20-17(21)12-19(11-13-6-2-1-3-7-13)18(22)16-10-14-8-4-5-9-15(14)16/h1-9,16H,10-12H2,(H,20,21)/t16-/m1/s1
InChIKeyAJMKTTUDUYHKLA-MRXNPFEDSA-N
MW295.34 g/mol
LogP2.44
Rot. Bonds5

About 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid

2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid (PubChem CID 164641554) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid
PubChem CID164641554
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc21
InChIInChI=1S/C18H17NO3/c20-17(21)12-19(11-13-6-2-1-3-7-13)18(22)16-10-14-8-4-5-9-15(14)16/h1-9,16H,10-12H2,(H,20,21)/t16-/m1/s1
InChIKeyAJMKTTUDUYHKLA-MRXNPFEDSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid
CID 66397245
2-[2,3-dihydro-1H-indene-1-carbonyl(2-phenylethyl)amino]acetic acid
CID 119347606
2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid
CID 125149786
2-[(3,5-dimethoxyphenyl)methyl-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]acetic acid
CID 119197661
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid
CID 146136997
2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid
CID 120517973
N-ethyl-N-(3-hydroxypropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113339452
N-benzyl-N-(2-hydroxyethyl)-4-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 59448489
N-benzyl-N-(2-hydroxyethyl)-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 59448548
N-(3-aminopropyl)-N-ethylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396266
2-[2-methylpropyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]acetic acid
CID 65262446

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid (CID 164641554) is 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc21.
What is the InChIKey of 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid?
The InChIKey is AJMKTTUDUYHKLA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17(21)12-19(11-13-6-2-1-3-7-13)18(22)16-10-14-8-4-5-9-15(14)16/h1-9,16H,10-12H2,(H,20,21)/t16-/m1/s1.
What are the key properties of 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid?
2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 164641554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).