(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one

C20H27NO3 — CID 10640101

IUPAC(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=C[C@H]([C@H](C(=O)N1CCCC1)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H27NO3/c1-4-16(17-14-23-20(2,3)24-17)18(15-10-6-5-7-11-15)19(22)21-12-8-9-13-21/h4-7,10-11,16-18H,1,8-9,12-14H2,2-3H3/t16-,17+,18+/m0/s1
InChIKeyASBWWXUPESDUSO-RCCFBDPRSA-N
MW329.44 g/mol
LogP3.35
Rot. Bonds5

About (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one

(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one (PubChem CID 10640101) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one
PubChem CID10640101
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=C[C@H]([C@H](C(=O)N1CCCC1)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H27NO3/c1-4-16(17-14-23-20(2,3)24-17)18(15-10-6-5-7-11-15)19(22)21-12-8-9-13-21/h4-7,10-11,16-18H,1,8-9,12-14H2,2-3H3/t16-,17+,18+/m0/s1
InChIKeyASBWWXUPESDUSO-RCCFBDPRSA-N
XLogP3.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one?
The IUPAC name of (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one (CID 10640101) is (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one.
What is the SMILES notation for (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one?
The canonical SMILES for (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one is C=C[C@H]([C@H](C(=O)N1CCCC1)c1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one?
The InChIKey is ASBWWXUPESDUSO-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-16(17-14-23-20(2,3)24-17)18(15-10-6-5-7-11-15)19(22)21-12-8-9-13-21/h4-7,10-11,16-18H,1,8-9,12-14H2,2-3H3/t16-,17+,18+/m0/s1.
What are the key properties of (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one?
(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one has a molecular weight of 329.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1-pyrrolidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 10640101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).