3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide

C20H28N6O2 — CID 76728718

IUPAC3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)n1nnc(CCN2CCCC2c2ccc(C=CC(=O)NO)cc2)n1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)26-22-18(21-24-26)12-14-25-13-4-5-17(25)16-9-6-15(7-10-16)8-11-19(27)23-28/h6-11,17,28H,4-5,12-14H2,1-3H3,(H,23,27)
InChIKeyAMILFESRAIOHJE-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.33
Rot. Bonds6

About 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide

3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 76728718) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID76728718
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)n1nnc(CCN2CCCC2c2ccc(C=CC(=O)NO)cc2)n1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)26-22-18(21-24-26)12-14-25-13-4-5-17(25)16-9-6-15(7-10-16)8-11-19(27)23-28/h6-11,17,28H,4-5,12-14H2,1-3H3,(H,23,27)
InChIKeyAMILFESRAIOHJE-UHFFFAOYSA-N
XLogP2.33
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 76728718) is 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is CC(C)(C)n1nnc(CCN2CCCC2c2ccc(C=CC(=O)NO)cc2)n1.
What is the InChIKey of 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is AMILFESRAIOHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-20(2,3)26-22-18(21-24-26)12-14-25-13-4-5-17(25)16-9-6-15(7-10-16)8-11-19(27)23-28/h6-11,17,28H,4-5,12-14H2,1-3H3,(H,23,27).
What are the key properties of 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76728718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).