2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid

C20H30N2O5 — CID 166176301

IUPAC2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
SMILESCc1ccc(OCCN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1C(=O)O
InChIInChI=1S/C20H30N2O5/c1-14-7-8-16(12-17(14)18(23)24)26-11-10-22-9-5-6-15(13-22)21-19(25)27-20(2,3)4/h7-8,12,15H,5-6,9-11,13H2,1-4H3,(H,21,25)(H,23,24)/t15-/m1/s1
InChIKeyGTBOVWWTCRRBGZ-OAHLLOKOSA-N
MW378.47 g/mol
LogP3.06
Rot. Bonds6

About 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid

2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 166176301) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID166176301
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
SMILESCc1ccc(OCCN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1C(=O)O
InChIInChI=1S/C20H30N2O5/c1-14-7-8-16(12-17(14)18(23)24)26-11-10-22-9-5-6-15(13-22)21-19(25)27-20(2,3)4/h7-8,12,15H,5-6,9-11,13H2,1-4H3,(H,21,25)(H,23,24)/t15-/m1/s1
InChIKeyGTBOVWWTCRRBGZ-OAHLLOKOSA-N
XLogP3.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid with MolForge

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Related Compounds

2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid
CID 166176297
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 170458985
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
tert-butyl N-[(3R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate
CID 176898296
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 170919239
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]octanoic acid
CID 175359647
2-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 145346235
1-[2-(4-amino-3-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 82162790
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid (CID 166176301) is 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid is Cc1ccc(OCCN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is GTBOVWWTCRRBGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-14-7-8-16(12-17(14)18(23)24)26-11-10-22-9-5-6-15(13-22)21-19(25)27-20(2,3)4/h7-8,12,15H,5-6,9-11,13H2,1-4H3,(H,21,25)(H,23,24)/t15-/m1/s1.
What are the key properties of 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid?
2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 166176301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).