tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate

C20H27FN4O4 — CID 58579337

IUPACtert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(CCn2c(=O)ccc3ncc(F)cc32)C[C@H]1O
InChIInChI=1S/C20H27FN4O4/c1-20(2,3)29-19(28)23-15-6-7-24(12-17(15)26)8-9-25-16-10-13(21)11-22-14(16)4-5-18(25)27/h4-5,10-11,15,17,26H,6-9,12H2,1-3H3,(H,23,28)/t15-,17+/m0/s1
InChIKeyGGHZFDPEPMXDFQ-DOTOQJQBSA-N
MW406.46 g/mol
LogP1.50
Rot. Bonds4

About tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 58579337) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate
PubChem CID58579337
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Nametert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(CCn2c(=O)ccc3ncc(F)cc32)C[C@H]1O
InChIInChI=1S/C20H27FN4O4/c1-20(2,3)29-19(28)23-15-6-7-24(12-17(15)26)8-9-25-16-10-13(21)11-22-14(16)4-5-18(25)27/h4-5,10-11,15,17,26H,6-9,12H2,1-3H3,(H,23,28)/t15-,17+/m0/s1
InChIKeyGGHZFDPEPMXDFQ-DOTOQJQBSA-N
XLogP1.50
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate (CID 58579337) is tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(CCn2c(=O)ccc3ncc(F)cc32)C[C@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate?
The InChIKey is GGHZFDPEPMXDFQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-20(2,3)29-19(28)23-15-6-7-24(12-17(15)26)8-9-25-16-10-13(21)11-22-14(16)4-5-18(25)27/h4-5,10-11,15,17,26H,6-9,12H2,1-3H3,(H,23,28)/t15-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 406.46 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 58579337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).