(2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one

C13H23NO2 — CID 143644848

IUPAC(2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one
SMILESC/C=C(\N[C@H]1CCCCC1=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-12(16-13(2,3)4)14-10-8-6-7-9-11(10)15/h5,10,14H,6-9H2,1-4H3/b12-5+/t10-/m0/s1
InChIKeyCMJDIQCKLYKMTE-YIVIPITNSA-N
MW225.33 g/mol
LogP2.76
Rot. Bonds3

About (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one

(2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one (PubChem CID 143644848) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one
PubChem CID143644848
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one
SMILESC/C=C(\N[C@H]1CCCCC1=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-12(16-13(2,3)4)14-10-8-6-7-9-11(10)15/h5,10,14H,6-9H2,1-4H3/b12-5+/t10-/m0/s1
InChIKeyCMJDIQCKLYKMTE-YIVIPITNSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one with MolForge

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Related Compounds

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CID 163974164
tert-butyl N-[(1S)-2-iminocyclohexyl]carbamate
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(Z)-N-[(1S)-2-oxocyclopentyl]pent-3-enamide
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tert-butyl N-[2-hydroxy-2-(2-oxocyclohexyl)propyl]carbamate
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tert-butyl N-[(3Z)-3-ethylidene-2-methylidenecyclohexyl]carbamate
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tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
CID 19995537
cis-(1S,2R)-2-N-[(1S)-2-oxocyclohexyl]cyclohexane-1,2-dicarboxamide
CID 69205224
N-(2-oxocyclohexyl)-4-(trifluoromethyl)benzamide
CID 67060770
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid
CID 175562199
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one (CID 143644848) is (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one is C/C=C(\N[C@H]1CCCCC1=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one?
The InChIKey is CMJDIQCKLYKMTE-YIVIPITNSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-12(16-13(2,3)4)14-10-8-6-7-9-11(10)15/h5,10,14H,6-9H2,1-4H3/b12-5+/t10-/m0/s1.
What are the key properties of (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one?
(2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-1-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]cyclohexan-1-one is sourced from PubChem (CID 143644848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).