ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

C14H23NO5 — CID 56595093

IUPACethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](O)C=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)10-8-9(16)6-7-11(10)15-13(18)20-14(2,3)4/h6-7,9-11,16H,5,8H2,1-4H3,(H,15,18)/t9-,10-,11+/m1/s1
InChIKeyGABGSLJKOUQHEV-MXWKQRLJSA-N
MW285.34 g/mol
LogP1.38
Rot. Bonds3

About ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 56595093) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID56595093
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nameethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](O)C=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)10-8-9(16)6-7-11(10)15-13(18)20-14(2,3)4/h6-7,9-11,16H,5,8H2,1-4H3,(H,15,18)/t9-,10-,11+/m1/s1
InChIKeyGABGSLJKOUQHEV-MXWKQRLJSA-N
XLogP1.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

cis-2-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
CID 11622843
(1S,5S)-5-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
CID 24720905
tert-Butyl N-[(1R*,2S*,5S*)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
(1S,6R)-6-(tert-butoxycarbonylamino)cyclohex-3-enecarboxylic acid
CID 11287942
(1S,2R)-2-(((1,1-Dimethylethoxy)carbonyl)amino)-3-cyclohexene-1-carboxylic acid
CID 11499687
2-[(tert-Butoxycarbonyl)amino]cyclohex-3-ene-1-carboxylic acid
CID 53396894
rac-(1R,5S)-5-(((tert-butoxy)carbonyl)amino)cyclohex-3-ene-1-carboxylic acid
CID 124203333
(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 124423747
trans-6-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
CID 11207212
ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 71623433
ethyl (1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11380193
cis-6-Tert-butoxycarbonylamino-cyclohex-3-enecarboxylic acid
CID 12184187

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (CID 56595093) is ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C[C@H](O)C=C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is GABGSLJKOUQHEV-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-19-12(17)10-8-9(16)6-7-11(10)15-13(18)20-14(2,3)4/h6-7,9-11,16H,5,8H2,1-4H3,(H,15,18)/t9-,10-,11+/m1/s1.
What are the key properties of ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 56595093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).