[(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate

C12H19NO5 — CID 101163825

IUPAC[(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate
SMILESCCOC(=O)N[C@@H]1C=C[C@H](OC(=O)OCC)CC1
InChIInChI=1S/C12H19NO5/c1-3-16-11(14)13-9-5-7-10(8-6-9)18-12(15)17-4-2/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyPVVJSBYHBLJNPL-ZJUUUORDSA-N
MW257.29 g/mol
LogP1.99
Rot. Bonds4

About [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate

[(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate (PubChem CID 101163825) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate
PubChem CID101163825
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name[(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate
SMILESCCOC(=O)N[C@@H]1C=C[C@H](OC(=O)OCC)CC1
InChIInChI=1S/C12H19NO5/c1-3-16-11(14)13-9-5-7-10(8-6-9)18-12(15)17-4-2/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyPVVJSBYHBLJNPL-ZJUUUORDSA-N
XLogP1.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate
CID 135038403
[2-(Ethoxycarbonylamino)cyclohex-3-en-1-yl] methyl carbonate
CID 67826153
trans-1-Acetoxy-4-(tert-butoxycarbonylamino)-2-cyclohexene
CID 69178218
[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
CID 69178219
[4-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
CID 69178220
[(1R)-cyclohex-2-en-1-yl] N-(4-aminonon-1-en-3-yl)carbamate
CID 90182807
oct-2-en-4-yl N-propan-2-ylcarbamate
CID 123278450
[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate
CID 163878824
[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
CID 10934076
ethyl [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] carbonate
CID 11140213
tert-butyl N-[(8R)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]carbamate
CID 11391188
ethyl [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] carbonate
CID 21580457

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate?
The IUPAC name of [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate (CID 101163825) is [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate.
What is the SMILES notation for [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate?
The canonical SMILES for [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate is CCOC(=O)N[C@@H]1C=C[C@H](OC(=O)OCC)CC1.
What is the InChIKey of [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate?
The InChIKey is PVVJSBYHBLJNPL-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-16-11(14)13-9-5-7-10(8-6-9)18-12(15)17-4-2/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate?
[(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate has a molecular weight of 257.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate is sourced from PubChem (CID 101163825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).