tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate

C18H23FN4O3 — CID 168978496

IUPACtert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CN(c2cnc3[nH]c(=O)ccc3c2)C[C@H]1F
InChIInChI=1S/C18H23FN4O3/c1-18(2,3)26-17(25)22(4)14-10-23(9-13(14)19)12-7-11-5-6-15(24)21-16(11)20-8-12/h5-8,13-14H,9-10H2,1-4H3,(H,20,21,24)/t13-,14+/m1/s1
InChIKeyDKQPTAMEHVGWJZ-KGLIPLIRSA-N
MW362.41 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 168978496) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID168978496
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Nametert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CN(c2cnc3[nH]c(=O)ccc3c2)C[C@H]1F
InChIInChI=1S/C18H23FN4O3/c1-18(2,3)26-17(25)22(4)14-10-23(9-13(14)19)12-7-11-5-6-15(24)21-16(11)20-8-12/h5-8,13-14H,9-10H2,1-4H3,(H,20,21,24)/t13-,14+/m1/s1
InChIKeyDKQPTAMEHVGWJZ-KGLIPLIRSA-N
XLogP2.32
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[(3R)-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]carbamate
CID 168978264
tert-butyl 4-[methyl-(7-oxo-8H-1,8-naphthyridin-3-yl)amino]piperidine-1-carboxylate
CID 168978985
6-(3-methylpyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one
CID 168978283
tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
CID 59825240
tert-butyl N-methyl-N-[1-(2-methyl-4-pyridinyl)azetidin-3-yl]carbamate
CID 66805338
tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
CID 166067218
tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
CID 153311078
1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 170788592
1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
CID 170788405
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911
tert-butyl 3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 67309978
tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 124567000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate (CID 168978496) is tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CN(c2cnc3[nH]c(=O)ccc3c2)C[C@H]1F.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is DKQPTAMEHVGWJZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-18(2,3)26-17(25)22(4)14-10-23(9-13(14)19)12-7-11-5-6-15(24)21-16(11)20-8-12/h5-8,13-14H,9-10H2,1-4H3,(H,20,21,24)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 362.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 168978496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).