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

C18H30N2O6 — CID 22238469

IUPAC2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
SMILESC=CCC(CC1CCCCN1C(=O)O)(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H30N2O6/c1-6-10-18(14(21)25-5,19-15(22)26-17(2,3)4)12-13-9-7-8-11-20(13)16(23)24/h6,13H,1,7-12H2,2-5H3,(H,19,22)(H,23,24)
InChIKeyVGYRJFVUPRBKCB-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.92
Rot. Bonds6

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

2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid (PubChem CID 22238469) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
PubChem CID22238469
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
SMILESC=CCC(CC1CCCCN1C(=O)O)(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H30N2O6/c1-6-10-18(14(21)25-5,19-15(22)26-17(2,3)4)12-13-9-7-8-11-20(13)16(23)24/h6,13H,1,7-12H2,2-5H3,(H,19,22)(H,23,24)
InChIKeyVGYRJFVUPRBKCB-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid (CID 22238469) is 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid is C=CCC(CC1CCCCN1C(=O)O)(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The InChIKey is VGYRJFVUPRBKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-6-10-18(14(21)25-5,19-15(22)26-17(2,3)4)12-13-9-7-8-11-20(13)16(23)24/h6,13H,1,7-12H2,2-5H3,(H,19,22)(H,23,24).
What are the key properties of 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
2-[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 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22238469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).