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

C14H23NO5 — CID 71623433

IUPACethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C[C@H](NC(=O)OC(C)(C)C)C=CC1O
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)10-8-9(6-7-11(10)16)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
InChIKeyRJHBPYZLBMQSDB-KPPDAEKUSA-N
MW285.34 g/mol
LogP1.38
Rot. Bonds3

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

ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 71623433) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID71623433
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nameethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C[C@H](NC(=O)OC(C)(C)C)C=CC1O
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)10-8-9(6-7-11(10)16)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
InChIKeyRJHBPYZLBMQSDB-KPPDAEKUSA-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 (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (CID 71623433) is ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C[C@H](NC(=O)OC(C)(C)C)C=CC1O.
What is the InChIKey of ethyl (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is RJHBPYZLBMQSDB-KPPDAEKUSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-19-12(17)10-8-9(6-7-11(10)16)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 (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
ethyl (5S)-2-hydroxy-5-[(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 (5S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 71623433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).