tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate

C22H29N3O2 — CID 154404255

IUPACtert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
SMILESCC(C)(C)OC(=O)C=CCN1CCC(CCc2ccc3cccnc3n2)C1
InChIInChI=1S/C22H29N3O2/c1-22(2,3)27-20(26)7-5-14-25-15-12-17(16-25)8-10-19-11-9-18-6-4-13-23-21(18)24-19/h4-7,9,11,13,17H,8,10,12,14-16H2,1-3H3
InChIKeyGVFKFBQIDHYZEE-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate

tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate (PubChem CID 154404255) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
PubChem CID154404255
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nametert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
SMILESCC(C)(C)OC(=O)C=CCN1CCC(CCc2ccc3cccnc3n2)C1
InChIInChI=1S/C22H29N3O2/c1-22(2,3)27-20(26)7-5-14-25-15-12-17(16-25)8-10-19-11-9-18-6-4-13-23-21(18)24-19/h4-7,9,11,13,17H,8,10,12,14-16H2,1-3H3
InChIKeyGVFKFBQIDHYZEE-UHFFFAOYSA-N
XLogP3.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
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 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 118978099
tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate
CID 146423056
tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 134279822
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
tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 131985743
1-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxypropan-2-one
CID 146463171
methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate
CID 159057349
3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutan-1-amine
CID 146766968
methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one
CID 175190678
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
methyl 5-(1,8-naphthyridin-2-yl)pentanoate
CID 11447926
ethane;5-(1,8-naphthyridin-2-yl)pentanoic acid
CID 162436158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The IUPAC name of tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate (CID 154404255) is tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate.
What is the SMILES notation for tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The canonical SMILES for tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate is CC(C)(C)OC(=O)C=CCN1CCC(CCc2ccc3cccnc3n2)C1.
What is the InChIKey of tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The InChIKey is GVFKFBQIDHYZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-22(2,3)27-20(26)7-5-14-25-15-12-17(16-25)8-10-19-11-9-18-6-4-13-23-21(18)24-19/h4-7,9,11,13,17H,8,10,12,14-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate has a molecular weight of 367.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate is sourced from PubChem (CID 154404255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).