(2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C31H29N3O6 — CID 129137929

IUPAC(2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1
InChIInChI=1S/C31H29N3O6/c1-19-22(20-8-9-26-29(16-20)39-14-13-38-26)5-4-6-23(19)30-33-24-15-21(27(37-12-10-32)17-28(24)40-30)18-34-11-3-2-7-25(34)31(35)36/h4-6,8-9,15-17,25H,2-3,7,11-14,18H2,1H3,(H,35,36)/t25-/m0/s1
InChIKeyZXGOOJXOOLGUEA-VWLOTQADSA-N
MW539.59 g/mol
LogP5.58
Rot. Bonds7

About (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129137929) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129137929
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name(2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1
InChIInChI=1S/C31H29N3O6/c1-19-22(20-8-9-26-29(16-20)39-14-13-38-26)5-4-6-23(19)30-33-24-15-21(27(37-12-10-32)17-28(24)40-30)18-34-11-3-2-7-25(34)31(35)36/h4-6,8-9,15-17,25H,2-3,7,11-14,18H2,1H3,(H,35,36)/t25-/m0/s1
InChIKeyZXGOOJXOOLGUEA-VWLOTQADSA-N
XLogP5.58
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 129137929) is (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1.
What is the InChIKey of (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ZXGOOJXOOLGUEA-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-19-22(20-8-9-26-29(16-20)39-14-13-38-26)5-4-6-23(19)30-33-24-15-21(27(37-12-10-32)17-28(24)40-30)18-34-11-3-2-7-25(34)31(35)36/h4-6,8-9,15-17,25H,2-3,7,11-14,18H2,1H3,(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 539.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(cyanomethoxy)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129137929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).