(2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C12H18FNO4 — CID 91464380

IUPAC(2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1=CCN(C(=O)O)[C@H](CF)C1
InChIInChI=1S/C12H18FNO4/c1-12(2,3)18-10(15)8-4-5-14(11(16)17)9(6-8)7-13/h4,9H,5-7H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyPXJODRAPHASMOM-VIFPVBQESA-N
MW259.28 g/mol
LogP1.98
Rot. Bonds2

About (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 91464380) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID91464380
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Name(2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1=CCN(C(=O)O)[C@H](CF)C1
InChIInChI=1S/C12H18FNO4/c1-12(2,3)18-10(15)8-4-5-14(11(16)17)9(6-8)7-13/h4,9H,5-7H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyPXJODRAPHASMOM-VIFPVBQESA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 11436791
tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58781883
methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58782059
(2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 69350167
(2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91305791
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 145783140
1-allyl 4-tert-butyl (2R)-2-methyl-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 10902032
1-allyl 4-methyl (2R)-2-methyl-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 11107435
tert-butyl (2R)-1,2-dimethyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58781937
tert-butyl (2R)-2-ethyl-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58782021
(2R)-2-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 69349021
(2R)-2-ethyl-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90733619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 91464380) is (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)OC(=O)C1=CCN(C(=O)O)[C@H](CF)C1.
What is the InChIKey of (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is PXJODRAPHASMOM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18FNO4/c1-12(2,3)18-10(15)8-4-5-14(11(16)17)9(6-8)7-13/h4,9H,5-7H2,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 91464380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).