[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate

C13H21NO4 — CID 10934076

IUPAC[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO4/c1-9(15)17-11-7-5-10(6-8-11)14-12(16)18-13(2,3)4/h5,7,10-11H,6,8H2,1-4H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyRQDLDEXMWTXBKX-MNOVXSKESA-N
MW255.31 g/mol
LogP2.16
Rot. Bonds2

About [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate

[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate (PubChem CID 10934076) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
PubChem CID10934076
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO4/c1-9(15)17-11-7-5-10(6-8-11)14-12(16)18-13(2,3)4/h5,7,10-11H,6,8H2,1-4H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyRQDLDEXMWTXBKX-MNOVXSKESA-N
XLogP2.16
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 ≤ 52.16
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

rac-tert-butyl N-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]carbamate
CID 21582704
1-O-methyl 3-O-[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate
CID 44825469
tert-Butyl N-[(1R*,2S*,5S*)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
tert-butyl N-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]carbamate
CID 11413221
Cyclohexene, 3-acetoxy-6-trifluoroacetamido-, cis-
CID 538569
(1R,4S)-Acetic acid 4-tert-butoxycarbonylamino-cyclopent-2-enyl ester
CID 11333942
N-(4-(Acetyloxy)-2-cyclohexen-1-yl)acetamide
CID 538537
[(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate
CID 101163825
tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 132934426
ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134933979
[(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
CID 139039418
[(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate
CID 22212929

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate (CID 10934076) is [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate?
The InChIKey is RQDLDEXMWTXBKX-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(15)17-11-7-5-10(6-8-11)14-12(16)18-13(2,3)4/h5,7,10-11H,6,8H2,1-4H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate?
[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate has a molecular weight of 255.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10934076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).