tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate

C14H19ClN2O4 — CID 144518623

IUPACtert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate
SMILESCc1cc(Cl)nc2c1C(O)(O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H19ClN2O4/c1-8-7-10(15)16-9-5-6-17(14(19,20)11(8)9)12(18)21-13(2,3)4/h7,19-20H,5-6H2,1-4H3
InChIKeyQVRWHLSROPEXDB-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.93
Rot. Bonds

About tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate

tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate (PubChem CID 144518623) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate
PubChem CID144518623
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Nametert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate
SMILESCc1cc(Cl)nc2c1C(O)(O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H19ClN2O4/c1-8-7-10(15)16-9-5-6-17(14(19,20)11(8)9)12(18)21-13(2,3)4/h7,19-20H,5-6H2,1-4H3
InChIKeyQVRWHLSROPEXDB-UHFFFAOYSA-N
XLogP1.93
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate (CID 144518623) is tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate is Cc1cc(Cl)nc2c1C(O)(O)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is QVRWHLSROPEXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-8-7-10(15)16-9-5-6-17(14(19,20)11(8)9)12(18)21-13(2,3)4/h7,19-20H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 314.77 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 144518623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).