(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C13H20FNO6 — CID 66595887

IUPAC(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOC(=O)[C@]1(F)C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20FNO6/c1-12(2,3)21-11(19)15-6-8(9(16)17)5-13(14,7-15)10(18)20-4/h8H,5-7H2,1-4H3,(H,16,17)/t8-,13+/m1/s1
InChIKeyFEFQPWJSZRPANI-OQPBUACISA-N
MW305.30 g/mol
LogP1.21
Rot. Bonds2

About (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 66595887) has the molecular formula C13H20FNO6 and a molecular weight of 305.30 g/mol. Its IUPAC name is (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID66595887
Molecular FormulaC13H20FNO6
Molecular Weight305.30 g/mol
Exact Mass305.13
IUPAC Name(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOC(=O)[C@]1(F)C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20FNO6/c1-12(2,3)21-11(19)15-6-8(9(16)17)5-13(14,7-15)10(18)20-4/h8H,5-7H2,1-4H3,(H,16,17)/t8-,13+/m1/s1
InChIKeyFEFQPWJSZRPANI-OQPBUACISA-N
XLogP1.21
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
(3S,5R)-5-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320622
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate
CID 177327200
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
(3S,5R)-5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 155971423
(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid
CID 171841283
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 66595887) is (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COC(=O)[C@]1(F)C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is FEFQPWJSZRPANI-OQPBUACISA-N. The full InChI is InChI=1S/C13H20FNO6/c1-12(2,3)21-11(19)15-6-8(9(16)17)5-13(14,7-15)10(18)20-4/h8H,5-7H2,1-4H3,(H,16,17)/t8-,13+/m1/s1.
What are the key properties of (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66595887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).