2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid

C18H17NO5 — CID 40560566

IUPAC2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N2c3ccccc3OC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C18H17NO5/c1-23-14-8-6-12(7-9-14)18(22)19-13(10-17(20)21)11-24-16-5-3-2-4-15(16)19/h2-9,13H,10-11H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyYEQASWDAUZDDNB-CYBMUJFWSA-N
MW327.34 g/mol
LogP2.58
Rot. Bonds4

About 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid

2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid (PubChem CID 40560566) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
PubChem CID40560566
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N2c3ccccc3OC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C18H17NO5/c1-23-14-8-6-12(7-9-14)18(22)19-13(10-17(20)21)11-24-16-5-3-2-4-15(16)19/h2-9,13H,10-11H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyYEQASWDAUZDDNB-CYBMUJFWSA-N
XLogP2.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 3555446
ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 40557181
2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid
CID 57375085
2-[(4-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9347873
1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 101377126
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 11324696
[4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 167842841
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid (CID 40560566) is 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid is COc1ccc(C(=O)N2c3ccccc3OC[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The InChIKey is YEQASWDAUZDDNB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-14-8-6-12(7-9-14)18(22)19-13(10-17(20)21)11-24-16-5-3-2-4-15(16)19/h2-9,13H,10-11H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid has a molecular weight of 327.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid is sourced from PubChem (CID 40560566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).