tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate

C16H23N3O3 — CID 151872391

IUPACtert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate
SMILESC=CC(=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H23N3O3/c1-5-14(20)12-10-17-19(11-12)13-6-8-18(9-7-13)15(21)22-16(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3
InChIKeySMYWUOMTZCSBAS-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 151872391) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID151872391
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate
SMILESC=CC(=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H23N3O3/c1-5-14(20)12-10-17-19(11-12)13-6-8-18(9-7-13)15(21)22-16(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3
InChIKeySMYWUOMTZCSBAS-UHFFFAOYSA-N
XLogP2.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate (CID 151872391) is tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate is C=CC(=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is SMYWUOMTZCSBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-5-14(20)12-10-17-19(11-12)13-6-8-18(9-7-13)15(21)22-16(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 151872391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).