1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid

C14H21NO4 — CID 79420903

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid
SMILESC#CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21NO4/c1-5-6-14(11(16)17)7-9-15(10-8-14)12(18)19-13(2,3)4/h1H,6-10H2,2-4H3,(H,16,17)
InChIKeyDQNNYUPLJIZQNL-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.11
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid (PubChem CID 79420903) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid
PubChem CID79420903
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid
SMILESC#CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21NO4/c1-5-6-14(11(16)17)7-9-15(10-8-14)12(18)19-13(2,3)4/h1H,6-10H2,2-4H3,(H,16,17)
InChIKeyDQNNYUPLJIZQNL-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid (CID 79420903) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid is C#CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid?
The InChIKey is DQNNYUPLJIZQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-6-14(11(16)17)7-9-15(10-8-14)12(18)19-13(2,3)4/h1H,6-10H2,2-4H3,(H,16,17).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynylpiperidine-4-carboxylic acid is sourced from PubChem (CID 79420903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).