2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid

C14H17NO4 — CID 117002150

IUPAC2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid
SMILESCc1ccc(CN2CC(CC(=O)O)COC2=O)cc1
InChIInChI=1S/C14H17NO4/c1-10-2-4-11(5-3-10)7-15-8-12(6-13(16)17)9-19-14(15)18/h2-5,12H,6-9H2,1H3,(H,16,17)
InChIKeyREHPDXGXQKBIMU-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.04
Rot. Bonds4

About 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid

2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid (PubChem CID 117002150) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid
PubChem CID117002150
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid
SMILESCc1ccc(CN2CC(CC(=O)O)COC2=O)cc1
InChIInChI=1S/C14H17NO4/c1-10-2-4-11(5-3-10)7-15-8-12(6-13(16)17)9-19-14(15)18/h2-5,12H,6-9H2,1H3,(H,16,17)
InChIKeyREHPDXGXQKBIMU-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-oxo-3-(pyridin-3-ylmethyl)-1,3-oxazinan-5-yl]acetic acid
CID 117002153
2-(3-ethyl-2-oxo-1,3-oxazinan-5-yl)acetic acid
CID 117002133
2-[2-oxo-3-(2-phenylethyl)-1,3-oxazinan-5-yl]acetic acid
CID 117002155
2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768624
(5S)-3-benzyl-5-methyl-1,3-oxazinan-2-one
CID 122420073
2-[4-[(4-methylphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433866
5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one
CID 117002311
2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid
CID 117002175
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 115060253

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid (CID 117002150) is 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid is Cc1ccc(CN2CC(CC(=O)O)COC2=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid?
The InChIKey is REHPDXGXQKBIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10-2-4-11(5-3-10)7-15-8-12(6-13(16)17)9-19-14(15)18/h2-5,12H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid?
2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid has a molecular weight of 263.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid is sourced from PubChem (CID 117002150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).