2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid

C22H32N2O6 — CID 18951366

IUPAC2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid
SMILESCC1CC(NC(=O)OC(C)(C)C)CC(C)N1C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H32N2O6/c1-14-11-17(23-20(27)30-22(3,4)5)12-15(2)24(14)21(28)29-18(19(25)26)13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,23,27)(H,25,26)
InChIKeyWDQJSJUHLNTKOO-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.59
Rot. Bonds5

About 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid

2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid (PubChem CID 18951366) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid
PubChem CID18951366
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid
SMILESCC1CC(NC(=O)OC(C)(C)C)CC(C)N1C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H32N2O6/c1-14-11-17(23-20(27)30-22(3,4)5)12-15(2)24(14)21(28)29-18(19(25)26)13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,23,27)(H,25,26)
InChIKeyWDQJSJUHLNTKOO-UHFFFAOYSA-N
XLogP3.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-[3-(1-phenylpropan-2-ylamino)cyclobutyl]carbamate
CID 103759638
2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 57136439
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(3S,5S)-5-benzylpiperidin-3-yl]carbamate
CID 46829957
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-(1-benzyl-2,4,6-trimethylpiperidin-3-yl)carbamate
CID 54593744

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid (CID 18951366) is 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid is CC1CC(NC(=O)OC(C)(C)C)CC(C)N1C(=O)OC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The InChIKey is WDQJSJUHLNTKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-14-11-17(23-20(27)30-22(3,4)5)12-15(2)24(14)21(28)29-18(19(25)26)13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,23,27)(H,25,26).
What are the key properties of 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid?
2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 18951366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).