methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

C13H21NO4 — CID 11345843

IUPACmethyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-6,9-10H,7-8H2,1-4H3,(H,14,16)/t9-,10-/m1/s1
InChIKeyRZIDCDXFSTUXMB-NXEZZACHSA-N
MW255.31 g/mol
LogP2.02
Rot. Bonds2

About methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 11345843) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID11345843
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-6,9-10H,7-8H2,1-4H3,(H,14,16)/t9-,10-/m1/s1
InChIKeyRZIDCDXFSTUXMB-NXEZZACHSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 124527040
methyl (8R)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 177292658
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047
methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 96884692
methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (CID 11345843) is methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is RZIDCDXFSTUXMB-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-6,9-10H,7-8H2,1-4H3,(H,14,16)/t9-,10-/m1/s1.
What are the key properties of methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11345843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).