(3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one

C17H21NO3 — CID 11748186

IUPAC(3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one
SMILESC=C=CC[C@@H]1C(=O)N(Cc2ccccc2)C(OCC)[C@H]1O
InChIInChI=1S/C17H21NO3/c1-3-5-11-14-15(19)17(21-4-2)18(16(14)20)12-13-9-7-6-8-10-13/h5-10,14-15,17,19H,1,4,11-12H2,2H3/t14-,15-,17?/m0/s1
InChIKeyRTLLIDVTIJJQJX-GIIGEWEBSA-N
MW287.36 g/mol
LogP2.10
Rot. Bonds6

About (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one

(3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one (PubChem CID 11748186) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one
PubChem CID11748186
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one
SMILESC=C=CC[C@@H]1C(=O)N(Cc2ccccc2)C(OCC)[C@H]1O
InChIInChI=1S/C17H21NO3/c1-3-5-11-14-15(19)17(21-4-2)18(16(14)20)12-13-9-7-6-8-10-13/h5-10,14-15,17,19H,1,4,11-12H2,2H3/t14-,15-,17?/m0/s1
InChIKeyRTLLIDVTIJJQJX-GIIGEWEBSA-N
XLogP2.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 519682
2-Pyrrolidinone, 5-(1-methylethoxy)-1-(phenylmethyl)-, (+-)-
CID 3077960
1-Benzyl-5-(pentyloxy)pyrrolidin-2-one
CID 3077962
2-Pyrrolidinone, 5-(hexyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077963
2-Pyrrolidinone, 5-(heptyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077964
1-Benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 178824
1-Benzyl-4-hydroxypyrrolidin-2-one
CID 9920606
(4S)-1-Benzyl-4-hydroxypyrrolidin-2-one
CID 11074227
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 118739676
(3R)-1-benzyl-3,4-dihydroxy-pyrrolidine-2,5-dione
CID 353976
(3R,4S)-1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729942

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one (CID 11748186) is (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one is C=C=CC[C@@H]1C(=O)N(Cc2ccccc2)C(OCC)[C@H]1O.
What is the InChIKey of (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one?
The InChIKey is RTLLIDVTIJJQJX-GIIGEWEBSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-5-11-14-15(19)17(21-4-2)18(16(14)20)12-13-9-7-6-8-10-13/h5-10,14-15,17,19H,1,4,11-12H2,2H3/t14-,15-,17?/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one?
(3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 11748186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).