methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate

C13H17ClFN3O2 — CID 67629105

IUPACmethyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N)(Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClFN3O2/c1-20-12(19)18-6-4-13(16,5-7-18)17-9-2-3-11(15)10(14)8-9/h2-3,8,17H,4-7,16H2,1H3
InChIKeyYIQVJVMHGYQCLT-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.41
Rot. Bonds2

About methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate

methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate (PubChem CID 67629105) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate
PubChem CID67629105
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Namemethyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N)(Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClFN3O2/c1-20-12(19)18-6-4-13(16,5-7-18)17-9-2-3-11(15)10(14)8-9/h2-3,8,17H,4-7,16H2,1H3
InChIKeyYIQVJVMHGYQCLT-UHFFFAOYSA-N
XLogP2.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-4-(3-chloro-4-fluoroanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 67629598
3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide
CID 108944949
[1-(3-chloro-4-fluoroanilino)cyclohexyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 174388279
ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431134
ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950255
1-(4-acetylpiperazine-1-carbonyl)-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 108974500
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(3-chloro-4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971674
methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 8904218
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995634

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate?
The IUPAC name of methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate (CID 67629105) is methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate is COC(=O)N1CCC(N)(Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate?
The InChIKey is YIQVJVMHGYQCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-20-12(19)18-6-4-13(16,5-7-18)17-9-2-3-11(15)10(14)8-9/h2-3,8,17H,4-7,16H2,1H3.
What are the key properties of methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate?
methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate has a molecular weight of 301.75 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(3-chloro-4-fluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 67629105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).