4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C15H22N2O7 — CID 138674213

IUPAC4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C=CC(=O)O)(C(=O)O)CC1
InChIInChI=1S/C15H22N2O7/c1-14(2,3)24-13(23)17-8-6-15(7-9-17,12(21)22)16-10(18)4-5-11(19)20/h4-5H,6-9H2,1-3H3,(H,16,18)(H,19,20)(H,21,22)
InChIKeyUCFNGZMXSNBXAY-UHFFFAOYSA-N
MW342.35 g/mol
LogP0.60
Rot. Bonds4

About 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 138674213) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID138674213
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Name4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C=CC(=O)O)(C(=O)O)CC1
InChIInChI=1S/C15H22N2O7/c1-14(2,3)24-13(23)17-8-6-15(7-9-17,12(21)22)16-10(18)4-5-11(19)20/h4-5H,6-9H2,1-3H3,(H,16,18)(H,19,20)(H,21,22)
InChIKeyUCFNGZMXSNBXAY-UHFFFAOYSA-N
XLogP0.60
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 166109885
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768
1-O-tert-butyl 4-O-methyl 4-[(2,2,2-trifluoroacetyl)amino]piperidine-1,4-dicarboxylate
CID 74890385
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
4-[(2,5-dimethylpyrazol-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165341348
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 138674213) is 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(NC(=O)C=CC(=O)O)(C(=O)O)CC1.
What is the InChIKey of 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is UCFNGZMXSNBXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7/c1-14(2,3)24-13(23)17-8-6-15(7-9-17,12(21)22)16-10(18)4-5-11(19)20/h4-5H,6-9H2,1-3H3,(H,16,18)(H,19,20)(H,21,22).
What are the key properties of 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 138674213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).