4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid

C18H30N2O6 — CID 22238426

IUPAC4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
SMILESC=CCC(CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H30N2O6/c1-6-9-18(14(21)25-5,19-15(22)26-17(2,3)4)12-13-7-10-20(11-8-13)16(23)24/h6,13H,1,7-12H2,2-5H3,(H,19,22)(H,23,24)
InChIKeyBJPLISUFBWKWEB-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.78
Rot. Bonds6

About 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid

4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid (PubChem CID 22238426) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
PubChem CID22238426
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
SMILESC=CCC(CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H30N2O6/c1-6-9-18(14(21)25-5,19-15(22)26-17(2,3)4)12-13-7-10-20(11-8-13)16(23)24/h6,13H,1,7-12H2,2-5H3,(H,19,22)(H,23,24)
InChIKeyBJPLISUFBWKWEB-UHFFFAOYSA-N
XLogP2.78
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid (CID 22238426) is 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid is C=CCC(CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The InChIKey is BJPLISUFBWKWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-6-9-18(14(21)25-5,19-15(22)26-17(2,3)4)12-13-7-10-20(11-8-13)16(23)24/h6,13H,1,7-12H2,2-5H3,(H,19,22)(H,23,24).
What are the key properties of 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22238426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).