3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C15H19NO2 — CID 101352967

IUPAC3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCC1CCCC2OC(=O)N(Cc3ccccc3)C12
InChIInChI=1S/C15H19NO2/c1-11-6-5-9-13-14(11)16(15(17)18-13)10-12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3
InChIKeyMKSRTHXASBGMGA-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.20
Rot. Bonds2

About 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 101352967) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID101352967
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCC1CCCC2OC(=O)N(Cc3ccccc3)C12
InChIInChI=1S/C15H19NO2/c1-11-6-5-9-13-14(11)16(15(17)18-13)10-12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3
InChIKeyMKSRTHXASBGMGA-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,7R)-3-benzyl-7-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179985
(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 15530655
3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione
CID 89439989
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728
(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 10713313
(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
CID 13445150
(4R,5R)-3-benzyl-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 146267205
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 91194660
(1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
CID 170851347
(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 101352967) is 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is CC1CCCC2OC(=O)N(Cc3ccccc3)C12.
What is the InChIKey of 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is MKSRTHXASBGMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-6-5-9-13-14(11)16(15(17)18-13)10-12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3.
What are the key properties of 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 245.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 101352967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).