tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

C24H29ClN2O3 — CID 69167534

IUPACtert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c(=O)c(C(c3cccc(Cl)c3)C3CCC3)cc2C1
InChIInChI=1S/C24H29ClN2O3/c1-24(2,3)30-23(29)27-11-10-20-17(14-27)13-19(22(28)26-20)21(15-6-4-7-15)16-8-5-9-18(25)12-16/h5,8-9,12-13,15,21H,4,6-7,10-11,14H2,1-3H3,(H,26,28)
InChIKeyCTPXWHJHNZGINO-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (PubChem CID 69167534) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
PubChem CID69167534
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Nametert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c(=O)c(C(c3cccc(Cl)c3)C3CCC3)cc2C1
InChIInChI=1S/C24H29ClN2O3/c1-24(2,3)30-23(29)27-11-10-20-17(14-27)13-19(22(28)26-20)21(15-6-4-7-15)16-8-5-9-18(25)12-16/h5,8-9,12-13,15,21H,4,6-7,10-11,14H2,1-3H3,(H,26,28)
InChIKeyCTPXWHJHNZGINO-UHFFFAOYSA-N
XLogP5.25
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
CID 155970550
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 4-[1-(3-chlorophenyl)propylsulfamoyl]piperidine-1-carboxylate
CID 140745912
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (CID 69167534) is tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c(=O)c(C(c3cccc(Cl)c3)C3CCC3)cc2C1.
What is the InChIKey of tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is CTPXWHJHNZGINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-24(2,3)30-23(29)27-11-10-20-17(14-27)13-19(22(28)26-20)21(15-6-4-7-15)16-8-5-9-18(25)12-16/h5,8-9,12-13,15,21H,4,6-7,10-11,14H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 428.96 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 69167534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).