[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate

C18H22NO5- — CID 163138183

IUPAC[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2COC(=O)c1ccc(N([O-])O)cc1
InChIInChI=1S/C18H22NO5/c1-17(2)14-8-9-18(17,3)15(20)13(14)10-24-16(21)11-4-6-12(7-5-11)19(22)23/h4-7,13-14,22H,8-10H2,1-3H3/q-1/t13-,14+,18-/m1/s1
InChIKeySEEGUSYLHJCAOU-QWQRMKEZSA-N
MW332.38 g/mol
LogP3.18
Rot. Bonds4

About [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate

[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate (PubChem CID 163138183) has the molecular formula C18H22NO5- and a molecular weight of 332.38 g/mol. Its IUPAC name is [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate
PubChem CID163138183
Molecular FormulaC18H22NO5-
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2COC(=O)c1ccc(N([O-])O)cc1
InChIInChI=1S/C18H22NO5/c1-17(2)14-8-9-18(17,3)15(20)13(14)10-24-16(21)11-4-6-12(7-5-11)19(22)23/h4-7,13-14,22H,8-10H2,1-3H3/q-1/t13-,14+,18-/m1/s1
InChIKeySEEGUSYLHJCAOU-QWQRMKEZSA-N
XLogP3.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 14084988
(1R,3R,4R)-3-(ethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7053601
N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide
CID 124767976
1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one
CID 85197093
[N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate
CID 163129716
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
CID 163144860
(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one
CID 99992362
3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 7054562
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353
(1R,3R,4R)-1,7,7-trimethyl-3-propylbicyclo[2.2.1]heptan-2-one
CID 7053598
(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one
CID 98102336
1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one
CID 102347570

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate?
The IUPAC name of [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate (CID 163138183) is [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate is CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2COC(=O)c1ccc(N([O-])O)cc1.
What is the InChIKey of [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate?
The InChIKey is SEEGUSYLHJCAOU-QWQRMKEZSA-N. The full InChI is InChI=1S/C18H22NO5/c1-17(2)14-8-9-18(17,3)15(20)13(14)10-24-16(21)11-4-6-12(7-5-11)19(22)23/h4-7,13-14,22H,8-10H2,1-3H3/q-1/t13-,14+,18-/m1/s1.
What are the key properties of [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate?
[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate has a molecular weight of 332.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163138183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).