methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

C12H18FNO3 — CID 178046652

IUPACmethyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCC(CF)CC2)CC1
InChIInChI=1S/C12H18FNO3/c1-17-11(16)12(4-5-12)10(15)14-6-2-9(8-13)3-7-14/h9H,2-8H2,1H3
InChIKeyFLQHXVCBIMFTMM-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.15
Rot. Bonds3

About methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 178046652) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID178046652
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Namemethyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCC(CF)CC2)CC1
InChIInChI=1S/C12H18FNO3/c1-17-11(16)12(4-5-12)10(15)14-6-2-9(8-13)3-7-14/h9H,2-8H2,1H3
InChIKeyFLQHXVCBIMFTMM-UHFFFAOYSA-N
XLogP1.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 91660767
methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 171798848
methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate
CID 177327179
N-[[1-[1-(N'-hydroxycarbamimidoyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]acetamide
CID 102736850
methyl 1-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 91660760
[4-(ethylaminomethyl)piperidin-1-yl]-(1-propylcyclopropyl)methanone
CID 119647399
methyl 1-[(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxylate
CID 116929765
1-(4-propylpiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 55050179
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(2-methylpropyl)cyclobutyl]methanone
CID 119645218
3-amino-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one
CID 121200922
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone
CID 80550886
[4-(methylaminomethyl)piperidin-1-yl]-(1-propylcyclopropyl)methanone;hydrochloride
CID 119545957

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate (CID 178046652) is methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2CCC(CF)CC2)CC1.
What is the InChIKey of methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is FLQHXVCBIMFTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3/c1-17-11(16)12(4-5-12)10(15)14-6-2-9(8-13)3-7-14/h9H,2-8H2,1H3.
What are the key properties of methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 178046652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).