1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid

C18H24N2O5 — CID 137497753

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(=NOCc2ccccc2)CCC1C(=O)O
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-14(9-10-15(20)16(21)22)19-24-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3,(H,21,22)
InChIKeyXTCICNJTVXYQCS-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.04
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid (PubChem CID 137497753) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
PubChem CID137497753
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(=NOCc2ccccc2)CCC1C(=O)O
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-14(9-10-15(20)16(21)22)19-24-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3,(H,21,22)
InChIKeyXTCICNJTVXYQCS-UHFFFAOYSA-N
XLogP3.04
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 131725417
4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154049908
(2S)-4-ethoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58714540
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
CID 86675003
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485
(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid
CID 129388195
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate
CID 90119625

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid (CID 137497753) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(=NOCc2ccccc2)CCC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid?
The InChIKey is XTCICNJTVXYQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-14(9-10-15(20)16(21)22)19-24-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3,(H,21,22).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid is sourced from PubChem (CID 137497753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).