(3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C27H32FNO6 — CID 69190235

IUPAC(3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(=O)[C@H]2[C@@H](c3cccc(F)c3C)[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)[C@@H]2C)c1
InChIInChI=1S/C27H32FNO6/c1-15-19(11-8-12-21(15)28)23-20(25(31)32)14-29(26(33)35-27(3,4)5)16(2)22(23)24(30)17-9-7-10-18(13-17)34-6/h7-13,16,20,22-23H,14H2,1-6H3,(H,31,32)/t16-,20+,22-,23+/m1/s1
InChIKeyZWLWKLSRJPCVKE-JPVDLGIESA-N
MW485.55 g/mol
LogP5.07
Rot. Bonds5

About (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 69190235) has the molecular formula C27H32FNO6 and a molecular weight of 485.55 g/mol. Its IUPAC name is (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID69190235
Molecular FormulaC27H32FNO6
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name(3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(=O)[C@H]2[C@@H](c3cccc(F)c3C)[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)[C@@H]2C)c1
InChIInChI=1S/C27H32FNO6/c1-15-19(11-8-12-21(15)28)23-20(25(31)32)14-29(26(33)35-27(3,4)5)16(2)22(23)24(30)17-9-7-10-18(13-17)34-6/h7-13,16,20,22-23H,14H2,1-6H3,(H,31,32)/t16-,20+,22-,23+/m1/s1
InChIKeyZWLWKLSRJPCVKE-JPVDLGIESA-N
XLogP5.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 69190235) is (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COc1cccc(C(=O)[C@H]2[C@@H](c3cccc(F)c3C)[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)[C@@H]2C)c1.
What is the InChIKey of (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is ZWLWKLSRJPCVKE-JPVDLGIESA-N. The full InChI is InChI=1S/C27H32FNO6/c1-15-19(11-8-12-21(15)28)23-20(25(31)32)14-29(26(33)35-27(3,4)5)16(2)22(23)24(30)17-9-7-10-18(13-17)34-6/h7-13,16,20,22-23H,14H2,1-6H3,(H,31,32)/t16-,20+,22-,23+/m1/s1.
What are the key properties of (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 485.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69190235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).