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

C15H25NO6 — CID 24808704

IUPACethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)C=C[C@]1(O)CO
InChIInChI=1S/C15H25NO6/c1-5-21-12(18)11-8-10(6-7-15(11,20)9-17)16-13(19)22-14(2,3)4/h6-7,10-11,17,20H,5,8-9H2,1-4H3,(H,16,19)/t10-,11-,15+/m1/s1
InChIKeyJRMJZIWZBTXWJU-HFAKWTLXSA-N
MW315.37 g/mol
LogP0.74
Rot. Bonds4

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

ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 24808704) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID24808704
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Nameethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)C=C[C@]1(O)CO
InChIInChI=1S/C15H25NO6/c1-5-21-12(18)11-8-10(6-7-15(11,20)9-17)16-13(19)22-14(2,3)4/h6-7,10-11,17,20H,5,8-9H2,1-4H3,(H,16,19)/t10-,11-,15+/m1/s1
InChIKeyJRMJZIWZBTXWJU-HFAKWTLXSA-N
XLogP0.74
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
CID 59833565
ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 149038232
tert-butyl N-[(1S,4R)-4-(ethoxymethyl)cyclopent-2-en-1-yl]carbamate
CID 141129683
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
tert-butyl N-[(1R,4R)-4-(2-hydroxyethyl)cyclopent-2-en-1-yl]carbamate
CID 102483030
ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 56590360
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420537
tert-butyl N-[(1S,4R)-4-(2-hydroxypropan-2-yl)-4-methylcyclopent-2-en-1-yl]carbamate
CID 90997198
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (CID 24808704) is ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)C=C[C@]1(O)CO.
What is the InChIKey of ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is JRMJZIWZBTXWJU-HFAKWTLXSA-N. The full InChI is InChI=1S/C15H25NO6/c1-5-21-12(18)11-8-10(6-7-15(11,20)9-17)16-13(19)22-14(2,3)4/h6-7,10-11,17,20H,5,8-9H2,1-4H3,(H,16,19)/t10-,11-,15+/m1/s1.
What are the key properties of ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 24808704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).