[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate

C19H25NO5 — CID 8609272

IUPAC[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COc1ccccc1C=O
InChIInChI=1S/C19H25NO5/c1-13-7-3-5-9-16(13)20-19(23)14(2)25-18(22)12-24-17-10-6-4-8-15(17)11-21/h4,6,8,10-11,13-14,16H,3,5,7,9,12H2,1-2H3,(H,20,23)/t13-,14-,16+/m1/s1
InChIKeyHEUYXHBNGDWHDO-FMKPAKJESA-N
MW347.41 g/mol
LogP2.50
Rot. Bonds7

About [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate (PubChem CID 8609272) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
PubChem CID8609272
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COc1ccccc1C=O
InChIInChI=1S/C19H25NO5/c1-13-7-3-5-9-16(13)20-19(23)14(2)25-18(22)12-24-17-10-6-4-8-15(17)11-21/h4,6,8,10-11,13-14,16H,3,5,7,9,12H2,1-2H3,(H,20,23)/t13-,14-,16+/m1/s1
InChIKeyHEUYXHBNGDWHDO-FMKPAKJESA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 11932229
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-carbamoylphenoxy)acetate
CID 11924556
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525769
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526127
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609105
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608944
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608938
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578479
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608468
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-naphthalen-1-yloxyacetate
CID 3585051
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609162

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate (CID 8609272) is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate is C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COc1ccccc1C=O.
What is the InChIKey of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate?
The InChIKey is HEUYXHBNGDWHDO-FMKPAKJESA-N. The full InChI is InChI=1S/C19H25NO5/c1-13-7-3-5-9-16(13)20-19(23)14(2)25-18(22)12-24-17-10-6-4-8-15(17)11-21/h4,6,8,10-11,13-14,16H,3,5,7,9,12H2,1-2H3,(H,20,23)/t13-,14-,16+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate?
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate has a molecular weight of 347.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8609272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).