2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid

C16H20N2O5 — CID 110139753

IUPAC2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid
SMILESCN1C(=O)CO[C@H]2CN(Cc3ccc(OCC(=O)O)cc3)C[C@@H]21
InChIInChI=1S/C16H20N2O5/c1-17-13-7-18(8-14(13)23-9-15(17)19)6-11-2-4-12(5-3-11)22-10-16(20)21/h2-5,13-14H,6-10H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyGRVHAYDFIQVOGS-KBPBESRZSA-N
MW320.35 g/mol
LogP0.19
Rot. Bonds5

About 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid

2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid (PubChem CID 110139753) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid
PubChem CID110139753
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid
SMILESCN1C(=O)CO[C@H]2CN(Cc3ccc(OCC(=O)O)cc3)C[C@@H]21
InChIInChI=1S/C16H20N2O5/c1-17-13-7-18(8-14(13)23-9-15(17)19)6-11-2-4-12(5-3-11)22-10-16(20)21/h2-5,13-14H,6-10H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyGRVHAYDFIQVOGS-KBPBESRZSA-N
XLogP0.19
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

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2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
CID 97402762
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
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2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
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2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402760
(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid (CID 110139753) is 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid is CN1C(=O)CO[C@H]2CN(Cc3ccc(OCC(=O)O)cc3)C[C@@H]21.
What is the InChIKey of 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid?
The InChIKey is GRVHAYDFIQVOGS-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-17-13-7-18(8-14(13)23-9-15(17)19)6-11-2-4-12(5-3-11)22-10-16(20)21/h2-5,13-14H,6-10H2,1H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid?
2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid has a molecular weight of 320.35 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 110139753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).