[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C21H25NO5 — CID 11907852

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H25NO5/c1-12-6-5-9-17(13(12)2)22-19(24)11-27-21(26)16-10-18(23)14-7-3-4-8-15(14)20(16)25/h3-4,7-8,10,12-13,17,23,25H,5-6,9,11H2,1-2H3,(H,22,24)/t12-,13+,17+/m0/s1
InChIKeyLNTKMWLBVKAPLZ-OGHNNQOOSA-N
MW371.43 g/mol
LogP3.35
Rot. Bonds4

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 11907852) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID11907852
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H25NO5/c1-12-6-5-9-17(13(12)2)22-19(24)11-27-21(26)16-10-18(23)14-7-3-4-8-15(14)20(16)25/h3-4,7-8,10,12-13,17,23,25H,5-6,9,11H2,1-2H3,(H,22,24)/t12-,13+,17+/m0/s1
InChIKeyLNTKMWLBVKAPLZ-OGHNNQOOSA-N
XLogP3.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 11926244
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 11904651
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 29182445
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 55385419
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 11934268

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 11907852) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is LNTKMWLBVKAPLZ-OGHNNQOOSA-N. The full InChI is InChI=1S/C21H25NO5/c1-12-6-5-9-17(13(12)2)22-19(24)11-27-21(26)16-10-18(23)14-7-3-4-8-15(14)20(16)25/h3-4,7-8,10,12-13,17,23,25H,5-6,9,11H2,1-2H3,(H,22,24)/t12-,13+,17+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 11907852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).