tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate

C13H17ClN2O2 — CID 83844719

IUPACtert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)ncc2C1
InChIInChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)16-5-4-9-6-11(14)15-7-10(9)8-16/h6-7H,4-5,8H2,1-3H3
InChIKeyGAUKNFKNSBMOLU-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.03
Rot. Bonds

About tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate

tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate (PubChem CID 83844719) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
PubChem CID83844719
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Nametert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)ncc2C1
InChIInChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)16-5-4-9-6-11(14)15-7-10(9)8-16/h6-7H,4-5,8H2,1-3H3
InChIKeyGAUKNFKNSBMOLU-UHFFFAOYSA-N
XLogP3.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 169081628
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 6-[(5-chloro-3-pyridinyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935912
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate (CID 83844719) is tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Cl)ncc2C1.
What is the InChIKey of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate?
The InChIKey is GAUKNFKNSBMOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)16-5-4-9-6-11(14)15-7-10(9)8-16/h6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate?
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate has a molecular weight of 268.74 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 83844719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).