tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate

C18H20N2O4 — CID 174992855

IUPACtert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=C(c2cccc(C#N)c2)C(N)C1(O)O
InChIInChI=1S/C18H20N2O4/c1-17(2,3)24-16(21)14-8-7-13(15(20)18(14,22)23)12-6-4-5-11(9-12)10-19/h4-9,15,22-23H,20H2,1-3H3
InChIKeyDDAQKVWNRNPYHM-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.23
Rot. Bonds2

About tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate

tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 174992855) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
PubChem CID174992855
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=C(c2cccc(C#N)c2)C(N)C1(O)O
InChIInChI=1S/C18H20N2O4/c1-17(2,3)24-16(21)14-8-7-13(15(20)18(14,22)23)12-6-4-5-11(9-12)10-19/h4-9,15,22-23H,20H2,1-3H3
InChIKeyDDAQKVWNRNPYHM-UHFFFAOYSA-N
XLogP1.23
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate (CID 174992855) is tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate is CC(C)(C)OC(=O)C1=CC=C(c2cccc(C#N)c2)C(N)C1(O)O.
What is the InChIKey of tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is DDAQKVWNRNPYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-17(2,3)24-16(21)14-8-7-13(15(20)18(14,22)23)12-6-4-5-11(9-12)10-19/h4-9,15,22-23H,20H2,1-3H3.
What are the key properties of tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-(3-cyanophenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 174992855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).