[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate

C20H22ClNO5 — CID 8877221

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C20H22ClNO5/c1-11-5-3-4-6-15(11)22-19(24)12(2)26-20(25)18-10-16(23)14-9-13(21)7-8-17(14)27-18/h7-12,15H,3-6H2,1-2H3,(H,22,24)/t11-,12-,15-/m1/s1
InChIKeyYVIXKAWYXKJLMC-LALPHHSUSA-N
MW391.85 g/mol
LogP3.69
Rot. Bonds4

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 8877221) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID8877221
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C20H22ClNO5/c1-11-5-3-4-6-15(11)22-19(24)12(2)26-20(25)18-10-16(23)14-9-13(21)7-8-17(14)27-18/h7-12,15H,3-6H2,1-2H3,(H,22,24)/t11-,12-,15-/m1/s1
InChIKeyYVIXKAWYXKJLMC-LALPHHSUSA-N
XLogP3.69
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 51729994
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877268
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310281
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2630507
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877271
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310280
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310224
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310221
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310257
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443990
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877254
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate (CID 8877221) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate is C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is YVIXKAWYXKJLMC-LALPHHSUSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-11-5-3-4-6-15(11)22-19(24)12(2)26-20(25)18-10-16(23)14-9-13(21)7-8-17(14)27-18/h7-12,15H,3-6H2,1-2H3,(H,22,24)/t11-,12-,15-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 391.85 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8877221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).