(1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one

C16H19NO3 — CID 10635979

IUPAC(1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one
SMILESO=C1[C@H]2CC[C@@]3(O)C[C@H]([C@@H]2CO3)N1Cc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15-12-6-7-16(19)8-14(13(12)10-20-16)17(15)9-11-4-2-1-3-5-11/h1-5,12-14,19H,6-10H2/t12-,13+,14+,16-/m0/s1
InChIKeyPWTPKYLMXLUDPK-NHIYQJMISA-N
MW273.33 g/mol
LogP1.53
Rot. Bonds2

About (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one

(1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one (PubChem CID 10635979) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one.

Molecular Properties

Compound Name(1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one
PubChem CID10635979
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one
SMILESO=C1[C@H]2CC[C@@]3(O)C[C@H]([C@@H]2CO3)N1Cc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15-12-6-7-16(19)8-14(13(12)10-20-16)17(15)9-11-4-2-1-3-5-11/h1-5,12-14,19H,6-10H2/t12-,13+,14+,16-/m0/s1
InChIKeyPWTPKYLMXLUDPK-NHIYQJMISA-N
XLogP1.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1'S,6'R,9'R)-7'-benzyl-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10592610
(1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10685550
(1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10781741
(1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10804394

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one?
The IUPAC name of (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one (CID 10635979) is (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one.
What is the SMILES notation for (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one?
The canonical SMILES for (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one is O=C1[C@H]2CC[C@@]3(O)C[C@H]([C@@H]2CO3)N1Cc1ccccc1.
What is the InChIKey of (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one?
The InChIKey is PWTPKYLMXLUDPK-NHIYQJMISA-N. The full InChI is InChI=1S/C16H19NO3/c18-15-12-6-7-16(19)8-14(13(12)10-20-16)17(15)9-11-4-2-1-3-5-11/h1-5,12-14,19H,6-10H2/t12-,13+,14+,16-/m0/s1.
What are the key properties of (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one?
(1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one has a molecular weight of 273.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one is sourced from PubChem (CID 10635979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).