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

C21H29NO4 — CID 10570463

IUPAC(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=C[C@H]([C@H](OCc1ccccc1)C(=O)N1CCCC1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H29NO4/c1-4-17(18-15-25-21(2,3)26-18)19(20(23)22-12-8-9-13-22)24-14-16-10-6-5-7-11-16/h4-7,10-11,17-19H,1,8-9,12-15H2,2-3H3/t17-,18+,19-/m0/s1
InChIKeyHSFMUCZGUIANRX-OTWHNJEPSA-N
MW359.47 g/mol
LogP3.15
Rot. Bonds7

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

(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one (PubChem CID 10570463) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
PubChem CID10570463
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=C[C@H]([C@H](OCc1ccccc1)C(=O)N1CCCC1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H29NO4/c1-4-17(18-15-25-21(2,3)26-18)19(20(23)22-12-8-9-13-22)24-14-16-10-6-5-7-11-16/h4-7,10-11,17-19H,1,8-9,12-15H2,2-3H3/t17-,18+,19-/m0/s1
InChIKeyHSFMUCZGUIANRX-OTWHNJEPSA-N
XLogP3.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one?
The IUPAC name of (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one (CID 10570463) is (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one.
What is the SMILES notation for (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one?
The canonical SMILES for (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one is C=C[C@H]([C@H](OCc1ccccc1)C(=O)N1CCCC1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one?
The InChIKey is HSFMUCZGUIANRX-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-17(18-15-25-21(2,3)26-18)19(20(23)22-12-8-9-13-22)24-14-16-10-6-5-7-11-16/h4-7,10-11,17-19H,1,8-9,12-15H2,2-3H3/t17-,18+,19-/m0/s1.
What are the key properties of (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one?
(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one has a molecular weight of 359.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 10570463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).