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

C20H28N6O2 — CID 87527671

IUPAC(E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)n1nnc(CCC2CCC(c3ccc(/C=C/C(=O)NO)cc3)N2)n1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)26-23-18(22-25-26)12-10-16-9-11-17(21-16)15-7-4-14(5-8-15)6-13-19(27)24-28/h4-8,13,16-17,21,28H,9-12H2,1-3H3,(H,24,27)/b13-6+
InChIKeyLSOJFCYFVJKWJR-AWNIVKPZSA-N
MW384.48 g/mol
LogP2.37
Rot. Bonds6

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

(E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 87527671) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID87527671
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)n1nnc(CCC2CCC(c3ccc(/C=C/C(=O)NO)cc3)N2)n1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)26-23-18(22-25-26)12-10-16-9-11-17(21-16)15-7-4-14(5-8-15)6-13-19(27)24-28/h4-8,13,16-17,21,28H,9-12H2,1-3H3,(H,24,27)/b13-6+
InChIKeyLSOJFCYFVJKWJR-AWNIVKPZSA-N
XLogP2.37
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
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 (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 87527671) is (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is CC(C)(C)n1nnc(CCC2CCC(c3ccc(/C=C/C(=O)NO)cc3)N2)n1.
What is the InChIKey of (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is LSOJFCYFVJKWJR-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-20(2,3)26-23-18(22-25-26)12-10-16-9-11-17(21-16)15-7-4-14(5-8-15)6-13-19(27)24-28/h4-8,13,16-17,21,28H,9-12H2,1-3H3,(H,24,27)/b13-6+.
What are the key properties of (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[5-[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 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[5-[2-(2-tert-butyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87527671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).