methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate

C13H24F2N2O2 — CID 83992924

IUPACmethyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate
SMILESCCCCC1CC(NCC(F)F)CN(C(=O)OC)C1
InChIInChI=1S/C13H24F2N2O2/c1-3-4-5-10-6-11(16-7-12(14)15)9-17(8-10)13(18)19-2/h10-12,16H,3-9H2,1-2H3
InChIKeyJNQAFKQCCGPNKY-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.49
Rot. Bonds6

About methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate

methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate (PubChem CID 83992924) has the molecular formula C13H24F2N2O2 and a molecular weight of 278.34 g/mol. Its IUPAC name is methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate
PubChem CID83992924
Molecular FormulaC13H24F2N2O2
Molecular Weight278.34 g/mol
Exact Mass278.18
IUPAC Namemethyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate
SMILESCCCCC1CC(NCC(F)F)CN(C(=O)OC)C1
InChIInChI=1S/C13H24F2N2O2/c1-3-4-5-10-6-11(16-7-12(14)15)9-17(8-10)13(18)19-2/h10-12,16H,3-9H2,1-2H3
InChIKeyJNQAFKQCCGPNKY-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2,2-difluoroethylamino)-5-ethylpiperidine-1-carboxylate
CID 83992937
5-butyl-N-(2,2-difluoroethyl)-1-propylpiperidin-3-amine
CID 83992822
methyl 3-butyl-5-(ethoxycarbonylamino)piperidine-1-carboxylate
CID 112543780
methyl 3-butyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 112544419
methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83992933
methyl 3-(cyclopentylmethylamino)-5-propylpiperidine-1-carboxylate
CID 83997765
3-[1-butyl-5-(2,2-difluoroethylamino)piperidin-3-yl]propan-1-ol
CID 83992872
methyl 3-[5-(2,2-difluoroethylamino)-1-propylpiperidin-3-yl]propanoate
CID 83992834
1-[3-butyl-5-(cyclopentylmethylamino)piperidin-1-yl]ethanone
CID 83997819
methyl N-[5-butyl-1-(2-methylpropanoyl)piperidin-3-yl]carbamate
CID 112543268
2-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]acetamide
CID 83993367
1-[3-(3-hydroxypropyl)-5-(2-methylpropylamino)piperidin-1-yl]butan-1-one
CID 83994409

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate?
The IUPAC name of methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate (CID 83992924) is methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate is CCCCC1CC(NCC(F)F)CN(C(=O)OC)C1.
What is the InChIKey of methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate?
The InChIKey is JNQAFKQCCGPNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O2/c1-3-4-5-10-6-11(16-7-12(14)15)9-17(8-10)13(18)19-2/h10-12,16H,3-9H2,1-2H3.
What are the key properties of methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate?
methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate has a molecular weight of 278.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 83992924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).