tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate

C22H32FN3O2 — CID 130453719

IUPACtert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C22H32FN3O2/c1-21(2,3)28-19(27)7-5-14-26-15-12-22(23,16-26)11-10-18-9-8-17-6-4-13-24-20(17)25-18/h5,7-9H,4,6,10-16H2,1-3H3,(H,24,25)/b7-5+
InChIKeyKECHQNKDFKUXLD-FNORWQNLSA-N
MW389.52 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate

tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate (PubChem CID 130453719) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
PubChem CID130453719
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Nametert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C22H32FN3O2/c1-21(2,3)28-19(27)7-5-14-26-15-12-22(23,16-26)11-10-18-9-8-17-6-4-13-24-20(17)25-18/h5,7-9H,4,6,10-16H2,1-3H3,(H,24,25)/b7-5+
InChIKeyKECHQNKDFKUXLD-FNORWQNLSA-N
XLogP3.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
CID 142748776
7-[2-[(3S)-3-fluoro-1-hydroxypyrrolidin-3-yl]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 130433330
methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate
CID 118981808
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
CID 130453958
(2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid
CID 140877958
methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate
CID 156565014
4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid
CID 147823168
(3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid
CID 121242231
tert-butyl 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidine-1-carboxylate
CID 135312286
tert-butyl N-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]carbamate
CID 46941832
3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118981870

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate (CID 130453719) is tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate is CC(C)(C)OC(=O)/C=C/CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The InChIKey is KECHQNKDFKUXLD-FNORWQNLSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-21(2,3)28-19(27)7-5-14-26-15-12-22(23,16-26)11-10-18-9-8-17-6-4-13-24-20(17)25-18/h5,7-9H,4,6,10-16H2,1-3H3,(H,24,25)/b7-5+.
What are the key properties of tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate has a molecular weight of 389.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate is sourced from PubChem (CID 130453719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).