(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C14H16N2O4 — CID 155918769

IUPAC(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cccc(O)c1)C2
InChIInChI=1S/C14H16N2O4/c17-12-3-1-2-9(4-12)14(19)16-5-10-7-20-8-11(6-16)15-13(10)18/h1-4,10-11,17H,5-8H2,(H,15,18)/t10-,11+/m1/s1
InChIKeyAPUBWPVPOFXWON-MNOVXSKESA-N
MW276.29 g/mol
LogP-0.02
Rot. Bonds1

About (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155918769) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155918769
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cccc(O)c1)C2
InChIInChI=1S/C14H16N2O4/c17-12-3-1-2-9(4-12)14(19)16-5-10-7-20-8-11(6-16)15-13(10)18/h1-4,10-11,17H,5-8H2,(H,15,18)/t10-,11+/m1/s1
InChIKeyAPUBWPVPOFXWON-MNOVXSKESA-N
XLogP-0.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-7-(quinoxaline-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155497593
(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
CID 155972287
(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505590
(1S,5R)-7-(1H-indole-7-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155507493
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
3-azabicyclo[3.1.0]hexan-3-yl-(3-hydroxyphenyl)methanone
CID 84582108
(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914525
(1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 157019557
4-oxo-4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-N-phenylbutanamide
CID 157020340
4-fluoro-N-[3-oxo-3-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propyl]benzamide
CID 155919214
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(3-hydroxyphenyl)methanone
CID 155947898

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155918769) is (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cccc(O)c1)C2.
What is the InChIKey of (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is APUBWPVPOFXWON-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12-3-1-2-9(4-12)14(19)16-5-10-7-20-8-11(6-16)15-13(10)18/h1-4,10-11,17H,5-8H2,(H,15,18)/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 276.29 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155918769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).