[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H25NO5 — CID 7187047

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1cccc(CNC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1
InChIInChI=1S/C20H25NO5/c1-25-17-7-2-4-13(8-17)11-21-18(22)12-26-20(24)16-9-14-5-3-6-15(10-16)19(14)23/h2,4,7-8,14-16H,3,5-6,9-12H2,1H3,(H,21,22)/t14-,15+,16?
InChIKeyZYKFUACPZQAPFR-XYPWUTKMSA-N
MW359.42 g/mol
LogP2.25
Rot. Bonds6

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7187047) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7187047
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1cccc(CNC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1
InChIInChI=1S/C20H25NO5/c1-25-17-7-2-4-13(8-17)11-21-18(22)12-26-20(24)16-9-14-5-3-6-15(10-16)19(14)23/h2,4,7-8,14-16H,3,5-6,9-12H2,1H3,(H,21,22)/t14-,15+,16?
InChIKeyZYKFUACPZQAPFR-XYPWUTKMSA-N
XLogP2.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8848063
[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42971408
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190629
2-(3-methoxyphenyl)ethyl cyclobutanecarboxylate
CID 175477899
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7360322
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672648
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842501
2-(cyclopropylmethylamino)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119678219
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419656

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7187047) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COc1cccc(CNC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZYKFUACPZQAPFR-XYPWUTKMSA-N. The full InChI is InChI=1S/C20H25NO5/c1-25-17-7-2-4-13(8-17)11-21-18(22)12-26-20(24)16-9-14-5-3-6-15(10-16)19(14)23/h2,4,7-8,14-16H,3,5-6,9-12H2,1H3,(H,21,22)/t14-,15+,16?.
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7187047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).