[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C17H21Cl2NO3 — CID 9454632

IUPAC[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C17H21Cl2NO3/c1-3-4-5-12-6-8-13(9-7-12)20-14(21)10-23-15(22)16(2)11-17(16,18)19/h6-9H,3-5,10-11H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyVXCVYGCOFLRJAJ-MRXNPFEDSA-N
MW358.27 g/mol
LogP4.09
Rot. Bonds7

About [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454632) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454632
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C17H21Cl2NO3/c1-3-4-5-12-6-8-13(9-7-12)20-14(21)10-23-15(22)16(2)11-17(16,18)19/h6-9H,3-5,10-11H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyVXCVYGCOFLRJAJ-MRXNPFEDSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.09
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-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177
[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2391720
[2-(4-ethoxyanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619205
[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619062
[2-(3,4-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619060
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3884342
propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 9454501
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 26288375
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619183
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454480
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454632) is [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is CCCCc1ccc(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is VXCVYGCOFLRJAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-3-4-5-12-6-8-13(9-7-12)20-14(21)10-23-15(22)16(2)11-17(16,18)19/h6-9H,3-5,10-11H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 358.27 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).