1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

C13H17NO3 — CID 79028986

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CCC[C@H]2CO)o1
InChIInChI=1S/C13H17NO3/c1-10-4-5-12(17-10)6-7-13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeySIVUQLOQLWNOAC-NSHDSACASA-N
MW235.28 g/mol
LogP1.58
Rot. Bonds3

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 79028986) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID79028986
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CCC[C@H]2CO)o1
InChIInChI=1S/C13H17NO3/c1-10-4-5-12(17-10)6-7-13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeySIVUQLOQLWNOAC-NSHDSACASA-N
XLogP1.58
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 43421204
(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 133170997
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 66261406
methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 79833672
methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 94814678
3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943987
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 79028986) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CCC[C@H]2CO)o1.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is SIVUQLOQLWNOAC-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-4-5-12(17-10)6-7-13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 79028986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).