(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C18H23F2NO4 — CID 66724234

IUPAC(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESC[C@H]1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO4/c1-10-7-12(11-5-6-14(19)15(20)8-11)13(16(22)23)9-21(10)17(24)25-18(2,3)4/h5-6,8,10,12-13H,7,9H2,1-4H3,(H,22,23)/t10-,12+,13-/m0/s1
InChIKeyVGBVUVONJLETLL-UHTWSYAYSA-N
MW355.38 g/mol
LogP3.78
Rot. Bonds2

About (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 66724234) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID66724234
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Name(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESC[C@H]1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO4/c1-10-7-12(11-5-6-14(19)15(20)8-11)13(16(22)23)9-21(10)17(24)25-18(2,3)4/h5-6,8,10,12-13H,7,9H2,1-4H3,(H,22,23)/t10-,12+,13-/m0/s1
InChIKeyVGBVUVONJLETLL-UHTWSYAYSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 66724234) is (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is C[C@H]1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is VGBVUVONJLETLL-UHTWSYAYSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-10-7-12(11-5-6-14(19)15(20)8-11)13(16(22)23)9-21(10)17(24)25-18(2,3)4/h5-6,8,10,12-13H,7,9H2,1-4H3,(H,22,23)/t10-,12+,13-/m0/s1.
What are the key properties of (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 355.38 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66724234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).