tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C15H19ClN2O3 — CID 167536503

IUPACtert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(=O)c1cc(Cl)c2c(n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H19ClN2O3/c1-9(19)13-7-11(16)10-8-18(6-5-12(10)17-13)14(20)21-15(2,3)4/h7H,5-6,8H2,1-4H3
InChIKeyPDNYMUAPXNBYCO-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.23
Rot. Bonds1

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

tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 167536503) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID167536503
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Nametert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(=O)c1cc(Cl)c2c(n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H19ClN2O3/c1-9(19)13-7-11(16)10-8-18(6-5-12(10)17-13)14(20)21-15(2,3)4/h7H,5-6,8H2,1-4H3
InChIKeyPDNYMUAPXNBYCO-UHFFFAOYSA-N
XLogP3.23
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-tert-butyl-4-chloro-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146878935
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 167616284
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 176755327
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl 2-tert-butyl-4-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66616460
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 2-ethenyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172595016
tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate
CID 143612148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 167536503) is tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC(=O)c1cc(Cl)c2c(n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is PDNYMUAPXNBYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-9(19)13-7-11(16)10-8-18(6-5-12(10)17-13)14(20)21-15(2,3)4/h7H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 167536503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).