(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide

C12H18N2O2 — CID 102590140

IUPAC(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide
SMILESNC(=O)/C=C/[C@H]1CCCC[C@@H]1/C=C/C(N)=O
InChIInChI=1S/C12H18N2O2/c13-11(15)7-5-9-3-1-2-4-10(9)6-8-12(14)16/h5-10H,1-4H2,(H2,13,15)(H2,14,16)/b7-5+,8-6+/t9-,10-/m1/s1
InChIKeyNKZZJMWKYFJCHN-PKVXPVJZSA-N
MW222.29 g/mol
LogP0.88
Rot. Bonds4

About (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide

(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide (PubChem CID 102590140) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide
PubChem CID102590140
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide
SMILESNC(=O)/C=C/[C@H]1CCCC[C@@H]1/C=C/C(N)=O
InChIInChI=1S/C12H18N2O2/c13-11(15)7-5-9-3-1-2-4-10(9)6-8-12(14)16/h5-10H,1-4H2,(H2,13,15)(H2,14,16)/b7-5+,8-6+/t9-,10-/m1/s1
InChIKeyNKZZJMWKYFJCHN-PKVXPVJZSA-N
XLogP0.88
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide with MolForge

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Related Compounds

3-cyclohexylprop-2-enamide
CID 54292987
3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
CID 156690589
(E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
CID 101169188
4-cyclohexylbut-2-enamide
CID 123964828
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
CID 12020426
3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid
CID 123518426
(1S)-2-[(Z)-prop-1-enyl]cyclohexane-1-carbaldehyde
CID 173500000
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;carbamic acid
CID 174429341
[amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide
CID 11069350
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
3-(2,2-dimethyloxan-4-yl)prop-2-enamide
CID 3751696

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide (CID 102590140) is (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide is NC(=O)/C=C/[C@H]1CCCC[C@@H]1/C=C/C(N)=O.
What is the InChIKey of (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide?
The InChIKey is NKZZJMWKYFJCHN-PKVXPVJZSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-11(15)7-5-9-3-1-2-4-10(9)6-8-12(14)16/h5-10H,1-4H2,(H2,13,15)(H2,14,16)/b7-5+,8-6+/t9-,10-/m1/s1.
What are the key properties of (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide?
(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide has a molecular weight of 222.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 102590140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).