tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C14H20N2O3 — CID 53397403

IUPACtert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CO)nc21
InChIInChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-8-4-5-10-6-7-11(9-17)15-12(10)16/h6-7,17H,4-5,8-9H2,1-3H3
InChIKeyYUKMQGKKOCNDST-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 53397403) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID53397403
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Nametert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CO)nc21
InChIInChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-8-4-5-10-6-7-11(9-17)15-12(10)16/h6-7,17H,4-5,8-9H2,1-3H3
InChIKeyYUKMQGKKOCNDST-UHFFFAOYSA-N
XLogP2.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 53397403) is tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(CO)nc21.
What is the InChIKey of tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is YUKMQGKKOCNDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-8-4-5-10-6-7-11(9-17)15-12(10)16/h6-7,17H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 264.33 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 53397403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).