(7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one

C16H21NO3 — CID 25228229

IUPAC(7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
SMILESCC1(C)[C@H](OCc2ccccc2)C(=O)N2CCCO[C@@H]21
InChIInChI=1S/C16H21NO3/c1-16(2)13(20-11-12-7-4-3-5-8-12)14(18)17-9-6-10-19-15(16)17/h3-5,7-8,13,15H,6,9-11H2,1-2H3/t13-,15-/m1/s1
InChIKeyVXAHSRYOYMJEFD-UKRRQHHQSA-N
MW275.35 g/mol
LogP2.19
Rot. Bonds3

About (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one

(7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one (PubChem CID 25228229) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one.

Molecular Properties

Compound Name(7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
PubChem CID25228229
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
SMILESCC1(C)[C@H](OCc2ccccc2)C(=O)N2CCCO[C@@H]21
InChIInChI=1S/C16H21NO3/c1-16(2)13(20-11-12-7-4-3-5-8-12)14(18)17-9-6-10-19-15(16)17/h3-5,7-8,13,15H,6,9-11H2,1-2H3/t13-,15-/m1/s1
InChIKeyVXAHSRYOYMJEFD-UKRRQHHQSA-N
XLogP2.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
(5S,6R,7R)-7-phenyl-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308620
(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11032569
(1R,2S,5R)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101362915
(1S,4S)-2-tert-butyl-1-hydroxy-4-phenylmethoxy-2-azaspiro[4.5]decan-3-one
CID 11771893
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
2-phenylmethoxyoxetane
CID 23030739
(2R,3R)-2-methoxy-3-phenylmethoxyoxane
CID 139918795
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one
CID 11697741
(5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308622

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one?
The IUPAC name of (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one (CID 25228229) is (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one.
What is the SMILES notation for (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one?
The canonical SMILES for (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one is CC1(C)[C@H](OCc2ccccc2)C(=O)N2CCCO[C@@H]21.
What is the InChIKey of (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one?
The InChIKey is VXAHSRYOYMJEFD-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)13(20-11-12-7-4-3-5-8-12)14(18)17-9-6-10-19-15(16)17/h3-5,7-8,13,15H,6,9-11H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one?
(7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one has a molecular weight of 275.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one is sourced from PubChem (CID 25228229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).