methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride

C12H19ClF2N2O3 — CID 120954660

IUPACmethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1.Cl
InChIInChI=1S/C12H18F2N2O3.ClH/c1-19-11(18)8-2-4-16(5-3-8)10(17)9-6-12(13,14)7-15-9;/h8-9,15H,2-7H2,1H3;1H
InChIKeyBRXLKBVMWJYSKY-UHFFFAOYSA-N
MW312.74 g/mol
LogP0.82
Rot. Bonds2

About methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride

methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride (PubChem CID 120954660) has the molecular formula C12H19ClF2N2O3 and a molecular weight of 312.74 g/mol. Its IUPAC name is methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride
PubChem CID120954660
Molecular FormulaC12H19ClF2N2O3
Molecular Weight312.74 g/mol
Exact Mass312.11
IUPAC Namemethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1.Cl
InChIInChI=1S/C12H18F2N2O3.ClH/c1-19-11(18)8-2-4-16(5-3-8)10(17)9-6-12(13,14)7-15-9;/h8-9,15H,2-7H2,1H3;1H
InChIKeyBRXLKBVMWJYSKY-UHFFFAOYSA-N
XLogP0.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride 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

methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 102117540
ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate
CID 58778931
methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
CID 66978641
Methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
CID 66978692
[(2S)-4,4-difluoropyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 68260845
(4,4-Difluoropyrrolidin-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 77444049
Methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
CID 91275869
Methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]-pyrrolidine-3-carboxylate
CID 131749569
methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
CID 146429203
tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate
CID 157827150
1-(5-oxopyrrolidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49722643
Methyl 1-[2-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 56013415

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride (CID 120954660) is methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride is COC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1.Cl.
What is the InChIKey of methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride?
The InChIKey is BRXLKBVMWJYSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3.ClH/c1-19-11(18)8-2-4-16(5-3-8)10(17)9-6-12(13,14)7-15-9;/h8-9,15H,2-7H2,1H3;1H.
What are the key properties of methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride?
methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 312.74 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 120954660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).