(2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

C18H25NO3 — CID 94806021

IUPAC(2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESC=CCCO[C@@H](C)C(=O)N1CCC[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H25NO3/c1-4-5-13-22-14(2)18(20)19-12-6-7-17(19)15-8-10-16(21-3)11-9-15/h4,8-11,14,17H,1,5-7,12-13H2,2-3H3/t14-,17-/m0/s1
InChIKeyYIGTYWKJQGOIOC-YOEHRIQHSA-N
MW303.40 g/mol
LogP3.34
Rot. Bonds7

About (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

(2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 94806021) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID94806021
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESC=CCCO[C@@H](C)C(=O)N1CCC[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H25NO3/c1-4-5-13-22-14(2)18(20)19-12-6-7-17(19)15-8-10-16(21-3)11-9-15/h4,8-11,14,17H,1,5-7,12-13H2,2-3H3/t14-,17-/m0/s1
InChIKeyYIGTYWKJQGOIOC-YOEHRIQHSA-N
XLogP3.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
2-amino-3-methoxy-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 81082575
(2R)-2-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270091
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 42919745
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
5-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 124687464
2-(1-hydroxycyclohexyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 111432185
2-amino-2-ethyl-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 79814213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 94806021) is (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one is C=CCCO[C@@H](C)C(=O)N1CCC[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is YIGTYWKJQGOIOC-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-5-13-22-14(2)18(20)19-12-6-7-17(19)15-8-10-16(21-3)11-9-15/h4,8-11,14,17H,1,5-7,12-13H2,2-3H3/t14-,17-/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 303.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 94806021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).