(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

C15H19NO4 — CID 134924166

IUPAC(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
SMILESC[C@H](OCc1ccccc1)[C@H]1[C@H]2OC(=O)C[C@H]2ON1C
InChIInChI=1S/C15H19NO4/c1-10(18-9-11-6-4-3-5-7-11)14-15-12(20-16(14)2)8-13(17)19-15/h3-7,10,12,14-15H,8-9H2,1-2H3/t10-,12+,14-,15-/m0/s1
InChIKeyYEWYPBOMKDBQTG-FDEJFUCISA-N
MW277.32 g/mol
LogP1.52
Rot. Bonds4

About (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (PubChem CID 134924166) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.

Molecular Properties

Compound Name(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
PubChem CID134924166
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
SMILESC[C@H](OCc1ccccc1)[C@H]1[C@H]2OC(=O)C[C@H]2ON1C
InChIInChI=1S/C15H19NO4/c1-10(18-9-11-6-4-3-5-7-11)14-15-12(20-16(14)2)8-13(17)19-15/h3-7,10,12,14-15H,8-9H2,1-2H3/t10-,12+,14-,15-/m0/s1
InChIKeyYEWYPBOMKDBQTG-FDEJFUCISA-N
XLogP1.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one with MolForge

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Related Compounds

(3R,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923897
(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134985745
5-O-benzyl 4-O-methyl (4S)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 391521
5-Benzyl 4-methyl 2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 496482
benzyl N-[(3S,3aS,6aS)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl]carbamate
CID 11482791
(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101221979
(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557
4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
CID 134842124
(3S,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923896
(3R,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924660

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The IUPAC name of (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (CID 134924166) is (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.
What is the SMILES notation for (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The canonical SMILES for (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is C[C@H](OCc1ccccc1)[C@H]1[C@H]2OC(=O)C[C@H]2ON1C.
What is the InChIKey of (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The InChIKey is YEWYPBOMKDBQTG-FDEJFUCISA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(18-9-11-6-4-3-5-7-11)14-15-12(20-16(14)2)8-13(17)19-15/h3-7,10,12,14-15H,8-9H2,1-2H3/t10-,12+,14-,15-/m0/s1.
What are the key properties of (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one has a molecular weight of 277.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is sourced from PubChem (CID 134924166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).