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

C19H27N3O2 — CID 130453958

IUPACmethyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C19H27N3O2/c1-24-18(23)5-3-12-22-13-10-15(14-22)6-8-17-9-7-16-4-2-11-20-19(16)21-17/h3,5,7,9,15H,2,4,6,8,10-14H2,1H3,(H,20,21)/b5-3+/t15-/m1/s1
InChIKeyPHFYLVQWEAUORX-SJDLMVEWSA-N
MW329.44 g/mol
LogP2.42
Rot. Bonds6

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

methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate (PubChem CID 130453958) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
PubChem CID130453958
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Namemethyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C19H27N3O2/c1-24-18(23)5-3-12-22-13-10-15(14-22)6-8-17-9-7-16-4-2-11-20-19(16)21-17/h3,5,7,9,15H,2,4,6,8,10-14H2,1H3,(H,20,21)/b5-3+/t15-/m1/s1
InChIKeyPHFYLVQWEAUORX-SJDLMVEWSA-N
XLogP2.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.42
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

(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192796
1-[(2E,4E,6E)-3-(3,5-dichlorophenyl)-10-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]deca-2,4,6-trien-5-yl]-1,4-azaborinane-4-carbonitrile;methoxymethane
CID 178049674
methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454081
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192685
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192683
(2R)-2-[(1-cyclopropylpiperidine-4-carbonyl)amino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192768
(2R)-2-[(1-cyclopropylpiperidine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192753
methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454065
methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 118978119
2-(pyrazine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948324
(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
CID 121246911

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The IUPAC name of 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) is methyl (E)-4-[(3R)-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 methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate is COC(=O)/C=C/CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
The InChIKey is PHFYLVQWEAUORX-SJDLMVEWSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-24-18(23)5-3-12-22-13-10-15(14-22)6-8-17-9-7-16-4-2-11-20-19(16)21-17/h3,5,7,9,15H,2,4,6,8,10-14H2,1H3,(H,20,21)/b5-3+/t15-/m1/s1.
What are the key properties of methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate?
methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate has a molecular weight of 329.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate is sourced from PubChem (CID 130453958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).