tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate

C17H27FN2O5 — CID 168692887

IUPACtert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCOC(=O)C1CC(=O)N(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H27FN2O5/c1-16(2,3)25-15(23)19-7-5-17(18,6-8-19)11-20-10-12(9-13(20)21)14(22)24-4/h12H,5-11H2,1-4H3
InChIKeyBDOATGMRKIEFSY-UHFFFAOYSA-N
MW358.41 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 168692887) has the molecular formula C17H27FN2O5 and a molecular weight of 358.41 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID168692887
Molecular FormulaC17H27FN2O5
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCOC(=O)C1CC(=O)N(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H27FN2O5/c1-16(2,3)25-15(23)19-7-5-17(18,6-8-19)11-20-10-12(9-13(20)21)14(22)24-4/h12H,5-11H2,1-4H3
InChIKeyBDOATGMRKIEFSY-UHFFFAOYSA-N
XLogP1.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 42544012
1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate
CID 166454705
Ethyl 1-[2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]ethyl]piperidine-4-carboxylate
CID 17858837
Tert-butyl 4-fluoro-4-[[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 168661893
1-[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690412
Tert-butyl 4-[(4-carbamoyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 168695969
Tert-butyl 4-[3-(3-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 22611793
methyl 1-[(3R)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9352538
methyl 1-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9352540
Methyl 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate
CID 17081181
Ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate
CID 17082527
Methyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate
CID 17082614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate (CID 168692887) is tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate is COC(=O)C1CC(=O)N(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is BDOATGMRKIEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O5/c1-16(2,3)25-15(23)19-7-5-17(18,6-8-19)11-20-10-12(9-13(20)21)14(22)24-4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168692887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).