[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H21Cl2NO3 — CID 55319079

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(OC(=O)C1(C)CC1(Cl)Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C14H21Cl2NO3/c1-9(11(18)17-10-6-4-3-5-7-10)20-12(19)13(2)8-14(13,15)16/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyREJMYKZXASVABQ-UHFFFAOYSA-N
MW322.23 g/mol
LogP2.95
Rot. Bonds4

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 55319079) has the molecular formula C14H21Cl2NO3 and a molecular weight of 322.23 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID55319079
Molecular FormulaC14H21Cl2NO3
Molecular Weight322.23 g/mol
Exact Mass321.09
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(OC(=O)C1(C)CC1(Cl)Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C14H21Cl2NO3/c1-9(11(18)17-10-6-4-3-5-7-10)20-12(19)13(2)8-14(13,15)16/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyREJMYKZXASVABQ-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-cyclooctyl-1-methylcyclopropane-1-carboxamide
CID 4577033
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 5022944
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23314777
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 16588654
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
N-cyclohexyl-2-ethoxypropanamide
CID 137320539
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 1431917
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454574
N,N'-di(cycloheptyl)-2,3-dihydroxybutanediamide
CID 141089668
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
N-cyclohexyl-2-(cyclooctylamino)propanamide
CID 43083622

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 55319079) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC(OC(=O)C1(C)CC1(Cl)Cl)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is REJMYKZXASVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3/c1-9(11(18)17-10-6-4-3-5-7-10)20-12(19)13(2)8-14(13,15)16/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 322.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 55319079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).