[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

C19H21NO5 — CID 7785508

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H21NO5/c1-12-6-2-4-8-15(12)20-17(21)11-24-18(22)14-10-13-7-3-5-9-16(13)25-19(14)23/h3,5,7,9-10,12,15H,2,4,6,8,11H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyHTKHUMSVEUAYGX-WFASDCNBSA-N
MW343.38 g/mol
LogP2.64
Rot. Bonds4

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 7785508) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID7785508
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H21NO5/c1-12-6-2-4-8-15(12)20-17(21)11-24-18(22)14-10-13-7-3-5-9-16(13)25-19(14)23/h3,5,7,9-10,12,15H,2,4,6,8,11H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyHTKHUMSVEUAYGX-WFASDCNBSA-N
XLogP2.64
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 11913970
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194099
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663718
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551070

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 7785508) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is HTKHUMSVEUAYGX-WFASDCNBSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-6-2-4-8-15(12)20-17(21)11-24-18(22)14-10-13-7-3-5-9-16(13)25-19(14)23/h3,5,7,9-10,12,15H,2,4,6,8,11H2,1H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).