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

C14H23NO4 — CID 102420537

IUPACethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-5-18-12(16)10-8-6-7-9-11(10)15-13(17)19-14(2,3)4/h7,9-11H,5-6,8H2,1-4H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyPAQAFGQCOAKJHZ-MNOVXSKESA-N
MW269.34 g/mol
LogP2.41
Rot. Bonds3

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

ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 102420537) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID102420537
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-5-18-12(16)10-8-6-7-9-11(10)15-13(17)19-14(2,3)4/h7,9-11H,5-6,8H2,1-4H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyPAQAFGQCOAKJHZ-MNOVXSKESA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 56590360
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid
CID 95897971
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
tert-butyl N-[(1R,2E,8R)-8-aminocyclooct-2-en-1-yl]carbamate
CID 118459009
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 135018673
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate
CID 98106498
cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 56590455

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (CID 102420537) is ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is PAQAFGQCOAKJHZ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-18-12(16)10-8-6-7-9-11(10)15-13(17)19-14(2,3)4/h7,9-11H,5-6,8H2,1-4H3,(H,15,17)/t10-,11+/m1/s1.
What are the key properties of ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102420537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).