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

C20H23NO5 — CID 11913970

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H23NO5/c1-12-6-5-8-16(13(12)2)21-18(22)11-25-19(23)15-10-14-7-3-4-9-17(14)26-20(15)24/h3-4,7,9-10,12-13,16H,5-6,8,11H2,1-2H3,(H,21,22)/t12-,13-,16+/m1/s1
InChIKeyWSVVUIVVZULWBQ-IOASZLSFSA-N
MW357.41 g/mol
LogP2.89
Rot. Bonds4

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

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 11913970) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID11913970
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H23NO5/c1-12-6-5-8-16(13(12)2)21-18(22)11-25-19(23)15-10-14-7-3-4-9-17(14)26-20(15)24/h3-4,7,9-10,12-13,16H,5-6,8,11H2,1-2H3,(H,21,22)/t12-,13-,16+/m1/s1
InChIKeyWSVVUIVVZULWBQ-IOASZLSFSA-N
XLogP2.89
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 11932253
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea
CID 11946375
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[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-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 11907852
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 11906029

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 11913970) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is WSVVUIVVZULWBQ-IOASZLSFSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12-6-5-8-16(13(12)2)21-18(22)11-25-19(23)15-10-14-7-3-4-9-17(14)26-20(15)24/h3-4,7,9-10,12-13,16H,5-6,8,11H2,1-2H3,(H,21,22)/t12-,13-,16+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 11913970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).