(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate

C21H32N2O4 — CID 122668863

IUPAC(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
SMILESCN1CCC(OC(=O)C(C)(CNC(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C21H32N2O4/c1-20(2,3)27-19(25)22-15-21(4,16-9-7-6-8-10-16)18(24)26-17-11-13-23(5)14-12-17/h6-10,17H,11-15H2,1-5H3,(H,22,25)
InChIKeySFABXOOKZHGTCD-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.11
Rot. Bonds5

About (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate

(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate (PubChem CID 122668863) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
PubChem CID122668863
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
SMILESCN1CCC(OC(=O)C(C)(CNC(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C21H32N2O4/c1-20(2,3)27-19(25)22-15-21(4,16-9-7-6-8-10-16)18(24)26-17-11-13-23(5)14-12-17/h6-10,17H,11-15H2,1-5H3,(H,22,25)
InChIKeySFABXOOKZHGTCD-UHFFFAOYSA-N
XLogP3.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122678227
5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid
CID 154498155
[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 118135582
(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
CID 97304408
methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate
CID 100676193
tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175724920
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride
CID 3047394
tert-butyl N-[3-(2,2-dimethylpropylamino)-2,2-diphenylpropyl]carbamate
CID 67266052
tert-butyl N-[2,3-dimethyl-2-[(1-methylpiperidin-4-yl)methylamino]butyl]carbamate
CID 103097056
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane
CID 21436127
(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
CID 92855542
tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate
CID 77227698

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate (CID 122668863) is (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate is CN1CCC(OC(=O)C(C)(CNC(=O)OC(C)(C)C)c2ccccc2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The InChIKey is SFABXOOKZHGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-20(2,3)27-19(25)22-15-21(4,16-9-7-6-8-10-16)18(24)26-17-11-13-23(5)14-12-17/h6-10,17H,11-15H2,1-5H3,(H,22,25).
What are the key properties of (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate has a molecular weight of 376.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate is sourced from PubChem (CID 122668863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).