methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate

C14H16Cl2FNO2 — CID 61001613

IUPACmethyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
SMILESCOC(=O)C(C)(NCC1CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FNO2/c1-14(13(19)20-2,18-7-8-3-4-8)9-5-12(17)11(16)6-10(9)15/h5-6,8,18H,3-4,7H2,1-2H3
InChIKeyRPDAYXJOUIASAH-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.52
Rot. Bonds5

About methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate

methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate (PubChem CID 61001613) has the molecular formula C14H16Cl2FNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
PubChem CID61001613
Molecular FormulaC14H16Cl2FNO2
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Namemethyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
SMILESCOC(=O)C(C)(NCC1CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FNO2/c1-14(13(19)20-2,18-7-8-3-4-8)9-5-12(17)11(16)6-10(9)15/h5-6,8,18H,3-4,7H2,1-2H3
InChIKeyRPDAYXJOUIASAH-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
CID 61001178
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-hydroxypropanoate
CID 62214465
2-(3-chloro-4-fluorophenyl)-2-(cyclopropylmethylamino)propanamide
CID 54889480
2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
CID 60993059
methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 61002805
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)propanoic acid
CID 61001713
methyl 2-(cyclopropylmethylamino)-2-(5-fluoro-2-pyridinyl)propanoate
CID 83119001
2-(cyclopropylmethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 61001335
methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 61001719
ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 63523954
ethyl 2-(cyclopropylmethylamino)-2-(2,5-dimethylphenyl)propanoate
CID 61001487
2-(4-chlorophenyl)-2-(cyclopropylmethylamino)propanoic acid
CID 61002092

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate?
The IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate (CID 61001613) is methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate is COC(=O)C(C)(NCC1CC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate?
The InChIKey is RPDAYXJOUIASAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO2/c1-14(13(19)20-2,18-7-8-3-4-8)9-5-12(17)11(16)6-10(9)15/h5-6,8,18H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate?
methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate has a molecular weight of 320.19 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate is sourced from PubChem (CID 61001613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).