methyl 4-(3-fluoropropylamino)-2-methylpentanoate

C10H20FNO2 — CID 104646495

IUPACmethyl 4-(3-fluoropropylamino)-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)NCCCF
InChIInChI=1S/C10H20FNO2/c1-8(10(13)14-3)7-9(2)12-6-4-5-11/h8-9,12H,4-7H2,1-3H3
InChIKeyJFFRHCVDECFZHG-UHFFFAOYSA-N
MW205.27 g/mol
LogP1.52
Rot. Bonds7

About methyl 4-(3-fluoropropylamino)-2-methylpentanoate

methyl 4-(3-fluoropropylamino)-2-methylpentanoate (PubChem CID 104646495) has the molecular formula C10H20FNO2 and a molecular weight of 205.27 g/mol. Its IUPAC name is methyl 4-(3-fluoropropylamino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoropropylamino)-2-methylpentanoate
PubChem CID104646495
Molecular FormulaC10H20FNO2
Molecular Weight205.27 g/mol
Exact Mass205.15
IUPAC Namemethyl 4-(3-fluoropropylamino)-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)NCCCF
InChIInChI=1S/C10H20FNO2/c1-8(10(13)14-3)7-9(2)12-6-4-5-11/h8-9,12H,4-7H2,1-3H3
InChIKeyJFFRHCVDECFZHG-UHFFFAOYSA-N
XLogP1.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,6-dimethylpiperidine-4-carboxylate
CID 23553380
rac-methyl (2R,4R)-2-methylpiperidine-4-carboxylate hydrochloride
CID 86811247
4-(Ethylamino)-2-(trifluoromethyl)pentanoic acid
CID 3852301
rac-methyl (2R,4S)-2-(trifluoromethyl)piperidine-4-carboxylate
CID 145915390
Methyl 2-(difluoromethyl)piperidine-4-carboxylate
CID 59536564
Methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate
CID 67033610
Methyl 2-(trifluoromethyl)piperidine-4-carboxylate
CID 83916794
methyl (2S)-4-methyl-2-[(2,2,2-trifluoroethyl)amino]pentanoate
CID 93416526
Methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
methyl (2R,4S)-2-(trifluoromethyl)piperidine-4-carboxylate
CID 142457419
2-Fluoroethyl 4-(methylamino)pentanoate
CID 167086153
methyl (2R,4S)-4-fluoro-2-methylpiperidine-4-carboxylate
CID 172295219

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoropropylamino)-2-methylpentanoate?
The IUPAC name of methyl 4-(3-fluoropropylamino)-2-methylpentanoate (CID 104646495) is methyl 4-(3-fluoropropylamino)-2-methylpentanoate.
What is the SMILES notation for methyl 4-(3-fluoropropylamino)-2-methylpentanoate?
The canonical SMILES for methyl 4-(3-fluoropropylamino)-2-methylpentanoate is COC(=O)C(C)CC(C)NCCCF.
What is the InChIKey of methyl 4-(3-fluoropropylamino)-2-methylpentanoate?
The InChIKey is JFFRHCVDECFZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FNO2/c1-8(10(13)14-3)7-9(2)12-6-4-5-11/h8-9,12H,4-7H2,1-3H3.
What are the key properties of methyl 4-(3-fluoropropylamino)-2-methylpentanoate?
methyl 4-(3-fluoropropylamino)-2-methylpentanoate has a molecular weight of 205.27 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoropropylamino)-2-methylpentanoate is sourced from PubChem (CID 104646495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).