methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate

C14H15Cl2NO3 — CID 78858359

IUPACmethyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)C2CC2(Cl)Cl)cc1
InChIInChI=1S/C14H15Cl2NO3/c1-17(12(18)11-7-14(11,15)16)8-9-3-5-10(6-4-9)13(19)20-2/h3-6,11H,7-8H2,1-2H3
InChIKeyIPMVRLDDBFGGHR-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.63
Rot. Bonds4

About methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate

methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate (PubChem CID 78858359) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate
PubChem CID78858359
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Namemethyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)C2CC2(Cl)Cl)cc1
InChIInChI=1S/C14H15Cl2NO3/c1-17(12(18)11-7-14(11,15)16)8-9-3-5-10(6-4-9)13(19)20-2/h3-6,11H,7-8H2,1-2H3
InChIKeyIPMVRLDDBFGGHR-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 39952466
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CID 70071463
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CID 55025135
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-[[(2,3-dichlorobenzoyl)-methylamino]methyl]benzoate
CID 37417321
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate
CID 97061327
methyl 4-[[[(2S)-2-(cyclopentanecarbonylamino)propanoyl]-methylamino]methyl]benzoate
CID 95319557
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate (CID 78858359) is methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)C2CC2(Cl)Cl)cc1.
What is the InChIKey of methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate?
The InChIKey is IPMVRLDDBFGGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-17(12(18)11-7-14(11,15)16)8-9-3-5-10(6-4-9)13(19)20-2/h3-6,11H,7-8H2,1-2H3.
What are the key properties of methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate?
methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate has a molecular weight of 316.18 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 78858359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).