1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate

C18H32FNO4 — CID 177236647

IUPAC1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate
SMILESCCCC1(C(=O)OC)CC(C(C)(C)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32FNO4/c1-8-9-18(14(21)23-7)10-13(17(5,6)19)11-20(12-18)15(22)24-16(2,3)4/h13H,8-12H2,1-7H3
InChIKeyDVFNAUQDXGAQCQ-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.95
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate (PubChem CID 177236647) has the molecular formula C18H32FNO4 and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate
PubChem CID177236647
Molecular FormulaC18H32FNO4
Molecular Weight345.46 g/mol
Exact Mass345.23
IUPAC Name1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate
SMILESCCCC1(C(=O)OC)CC(C(C)(C)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32FNO4/c1-8-9-18(14(21)23-7)10-13(17(5,6)19)11-20(12-18)15(22)24-16(2,3)4/h13H,8-12H2,1-7H3
InChIKeyDVFNAUQDXGAQCQ-UHFFFAOYSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-5-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 164641315
1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate
CID 139482255
5-(Tert-butyl) 7-methyl 1,1-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate
CID 146528304
6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate
CID 155600964
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-methylpiperidine-1,3-dicarboxylate
CID 176230891
Methyl 1-Boc-4-(difluoromethyl)-3-methylpiperidine-3-carboxylate
CID 176294890
1-O-tert-butyl 3-O-methyl 4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate
CID 176727844
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate
CID 176883208
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate
CID 176883382
1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)piperidine-1,3-dicarboxylate
CID 177236523
1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 177236610
Tert-butyl 4-(5-methoxy-3,3-dimethyl-5-oxopentyl)piperidine-1-carboxylate
CID 134979291

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate (CID 177236647) is 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate is CCCC1(C(=O)OC)CC(C(C)(C)F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate?
The InChIKey is DVFNAUQDXGAQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FNO4/c1-8-9-18(14(21)23-7)10-13(17(5,6)19)11-20(12-18)15(22)24-16(2,3)4/h13H,8-12H2,1-7H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate has a molecular weight of 345.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 177236647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).