ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate

C19H25NO5 — CID 102486430

IUPACethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C19H25NO5/c1-2-24-18(22)16(17(21)15-11-7-4-8-12-15)20-19(23)25-13-14-9-5-3-6-10-14/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3,(H,20,23)
InChIKeyZHBAAFVSMHUVBZ-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.99
Rot. Bonds7

About ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate

ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 102486430) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID102486430
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C19H25NO5/c1-2-24-18(22)16(17(21)15-11-7-4-8-12-15)20-19(23)25-13-14-9-5-3-6-10-14/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3,(H,20,23)
InChIKeyZHBAAFVSMHUVBZ-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate (CID 102486430) is ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(NC(=O)OCc1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZHBAAFVSMHUVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-2-24-18(22)16(17(21)15-11-7-4-8-12-15)20-19(23)25-13-14-9-5-3-6-10-14/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3,(H,20,23).
What are the key properties of ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate?
ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 347.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102486430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).