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

C29H29F2NO5 — CID 121452762

IUPAC(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(F)c(CN3CCCC[C@H]3C(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29F2NO5/c1-18-20(5-4-6-22(18)19-8-9-26-28(14-19)36-12-11-35-26)17-37-27-15-23(30)21(13-24(27)31)16-32-10-3-2-7-25(32)29(33)34/h4-6,8-9,13-15,25H,2-3,7,10-12,16-17H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeyOLSHCRHDCVPQRJ-VWLOTQADSA-N
MW509.55 g/mol
LogP5.73
Rot. Bonds7

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

(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 121452762) has the molecular formula C29H29F2NO5 and a molecular weight of 509.55 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid
PubChem CID121452762
Molecular FormulaC29H29F2NO5
Molecular Weight509.55 g/mol
Exact Mass509.20
IUPAC Name(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(F)c(CN3CCCC[C@H]3C(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29F2NO5/c1-18-20(5-4-6-22(18)19-8-9-26-28(14-19)36-12-11-35-26)17-37-27-15-23(30)21(13-24(27)31)16-32-10-3-2-7-25(32)29(33)34/h4-6,8-9,13-15,25H,2-3,7,10-12,16-17H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeyOLSHCRHDCVPQRJ-VWLOTQADSA-N
XLogP5.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]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

Related Compounds

CID 9937291
CID 9937291
CID 138632287
CID 138632287
CID 9892451
CID 9892451
CID 117941755
CID 117941755
CID 117941825
CID 117941825
CID 117941887
CID 117941887
CID 162648566
CID 162648566
CID 163660118
CID 163660118
CID 89648946
CID 89648946
CID 89649013
CID 89649013
CID 167005277
CID 167005277
CID 24205343
CID 24205343

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid (CID 121452762) is (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(F)c(CN3CCCC[C@H]3C(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is OLSHCRHDCVPQRJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29F2NO5/c1-18-20(5-4-6-22(18)19-8-9-26-28(14-19)36-12-11-35-26)17-37-27-15-23(30)21(13-24(27)31)16-32-10-3-2-7-25(32)29(33)34/h4-6,8-9,13-15,25H,2-3,7,10-12,16-17H2,1H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 509.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 121452762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).