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

C21H25NO5 — CID 11932253

IUPAC[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2cc3ccccc3oc2=O)CCC[C@@H]1C
InChIInChI=1S/C21H25NO5/c1-12-7-6-9-17(13(12)2)22-19(23)14(3)26-20(24)16-11-15-8-4-5-10-18(15)27-21(16)25/h4-5,8,10-14,17H,6-7,9H2,1-3H3,(H,22,23)/t12-,13+,14+,17-/m0/s1
InChIKeyUIVQZLZLSMWKNF-CFAJVAMVSA-N
MW371.43 g/mol
LogP3.28
Rot. Bonds4

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

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate (PubChem CID 11932253) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
PubChem CID11932253
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2cc3ccccc3oc2=O)CCC[C@@H]1C
InChIInChI=1S/C21H25NO5/c1-12-7-6-9-17(13(12)2)22-19(23)14(3)26-20(24)16-11-15-8-4-5-10-18(15)27-21(16)25/h4-5,8,10-14,17H,6-7,9H2,1-3H3,(H,22,23)/t12-,13+,14+,17-/m0/s1
InChIKeyUIVQZLZLSMWKNF-CFAJVAMVSA-N
XLogP3.28
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 11913970
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea
CID 11946375
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 11920436
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 11911022
[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 100839094
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 11908579
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 11930737
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 11917611

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate (CID 11932253) is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate is C[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2cc3ccccc3oc2=O)CCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The InChIKey is UIVQZLZLSMWKNF-CFAJVAMVSA-N. The full InChI is InChI=1S/C21H25NO5/c1-12-7-6-9-17(13(12)2)22-19(23)14(3)26-20(24)16-11-15-8-4-5-10-18(15)27-21(16)25/h4-5,8,10-14,17H,6-7,9H2,1-3H3,(H,22,23)/t12-,13+,14+,17-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 11932253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).