2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid

C16H20N2O5 — CID 66741713

IUPAC2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
SMILESCC1(NC(=O)OCc2ccccc2)CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C16H20N2O5/c1-16(7-9-18(10-8-16)13(19)14(20)21)17-15(22)23-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,17,22)(H,20,21)
InChIKeyLGLBXQKGBXNFHO-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.38
Rot. Bonds3

About 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid

2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid (PubChem CID 66741713) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
PubChem CID66741713
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
SMILESCC1(NC(=O)OCc2ccccc2)CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C16H20N2O5/c1-16(7-9-18(10-8-16)13(19)14(20)21)17-15(22)23-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,17,22)(H,20,21)
InChIKeyLGLBXQKGBXNFHO-UHFFFAOYSA-N
XLogP1.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
4-methyl-4-[(2-oxo-2-phenylmethoxyethyl)amino]piperidine-1-carboxylic acid
CID 122625042
(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 170433993
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 161042572
tert-butyl 6-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 66757137
[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 122514592
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid (CID 66741713) is 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid is CC1(NC(=O)OCc2ccccc2)CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is LGLBXQKGBXNFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(7-9-18(10-8-16)13(19)14(20)21)17-15(22)23-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid?
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 320.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 66741713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).