[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone

C20H28ClN3O2 — CID 118037670

IUPAC[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone
SMILESCN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)C3CCC3)C2)c1
InChIInChI=1S/C20H28ClN3O2/c1-14(22-2)5-3-6-15-11-18(19(21)23-12-15)26-17-9-10-24(13-17)20(25)16-7-4-8-16/h3,6,11-12,14,16-17,22H,4-5,7-10,13H2,1-2H3/b6-3+/t14-,17+/m0/s1
InChIKeyRZGCDGBAAWSTNK-ORCRKBFJSA-N
MW377.92 g/mol
LogP3.53
Rot. Bonds7

About [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone

[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone (PubChem CID 118037670) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone
PubChem CID118037670
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone
SMILESCN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)C3CCC3)C2)c1
InChIInChI=1S/C20H28ClN3O2/c1-14(22-2)5-3-6-15-11-18(19(21)23-12-15)26-17-9-10-24(13-17)20(25)16-7-4-8-16/h3,6,11-12,14,16-17,22H,4-5,7-10,13H2,1-2H3/b6-3+/t14-,17+/m0/s1
InChIKeyRZGCDGBAAWSTNK-ORCRKBFJSA-N
XLogP3.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(6-chloro-5-methyl-3-pyridinyl)oxy]propan-2-amine
CID 9899128
(2R)-1-[(6-chloro-5-methyl-3-pyridinyl)oxy]-N-methylpropan-2-amine
CID 9964465
(2S)-1-[(6-chloro-5-methyl-3-pyridinyl)oxy]propan-2-amine
CID 12112025
N-[[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]methyl]acetamide
CID 21971458
(2S)-1-[(6-chloro-5-methyl-3-pyridinyl)oxy]-N-methylpropan-2-amine
CID 9920790
2-Chloro-3-ethynyl-5-((R)-pyrrolidin-3-yloxy)-pyridine
CID 10353535
2-Chloro-5-((R)-pyrrolidin-3-yloxy)-3-vinyl-pyridine
CID 44266518
2-Chloro-3-methyl-5-{[(3R)-pyrrolidin-3-yl]oxy}pyridine
CID 44266624
N-[4-[4-[(3-chloro-5-propan-2-yloxy-2-pyridinyl)oxy]phenyl]butan-2-yl]acetamide
CID 58369092
US10150728, Example I-325
CID 122497708
US10150728, Example I-414
CID 122497792
(2S,4S)-N-cyclopropyl-1-(3-methylbutanoyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198982

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone (CID 118037670) is [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone is CN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)C3CCC3)C2)c1.
What is the InChIKey of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone?
The InChIKey is RZGCDGBAAWSTNK-ORCRKBFJSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-14(22-2)5-3-6-15-11-18(19(21)23-12-15)26-17-9-10-24(13-17)20(25)16-7-4-8-16/h3,6,11-12,14,16-17,22H,4-5,7-10,13H2,1-2H3/b6-3+/t14-,17+/m0/s1.
What are the key properties of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone?
[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone has a molecular weight of 377.92 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 118037670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).