(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one

C21H29NO5 — CID 53494485

IUPAC(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
SMILESCC1(C)O[C@@H]([C@@H]2CCC(=O)N2Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C21H29NO5/c1-20(2)24-13-16(25-20)19-18(26-21(3,4)27-19)15-10-11-17(23)22(15)12-14-8-6-5-7-9-14/h5-9,15-16,18-19H,10-13H2,1-4H3/t15-,16+,18-,19+/m0/s1
InChIKeyAMWLQTPLWFCJJH-OGWHTMIXSA-N
MW375.47 g/mol
LogP2.85
Rot. Bonds4

About (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one

(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one (PubChem CID 53494485) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
PubChem CID53494485
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
SMILESCC1(C)O[C@@H]([C@@H]2CCC(=O)N2Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C21H29NO5/c1-20(2)24-13-16(25-20)19-18(26-21(3,4)27-19)15-10-11-17(23)22(15)12-14-8-6-5-7-9-14/h5-9,15-16,18-19H,10-13H2,1-4H3/t15-,16+,18-,19+/m0/s1
InChIKeyAMWLQTPLWFCJJH-OGWHTMIXSA-N
XLogP2.85
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one with MolForge

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Related Compounds

(5R)-1-benzyl-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 10884298
(5S)-1-benzyl-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11038157
(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
CID 11114609
methyl 4-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-[benzyl(hydroxy)amino]butanoate
CID 135013251
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 135013253
(5R)-1-benzyl-5-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013429
(5R)-1-benzyl-5-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013430
(5S)-1-benzyl-5-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013513
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735
[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopropyl] acetate
CID 176430319
(4R,5S)-3-[(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
CID 71725813

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one (CID 53494485) is (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one is CC1(C)O[C@@H]([C@@H]2CCC(=O)N2Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one?
The InChIKey is AMWLQTPLWFCJJH-OGWHTMIXSA-N. The full InChI is InChI=1S/C21H29NO5/c1-20(2)24-13-16(25-20)19-18(26-21(3,4)27-19)15-10-11-17(23)22(15)12-14-8-6-5-7-9-14/h5-9,15-16,18-19H,10-13H2,1-4H3/t15-,16+,18-,19+/m0/s1.
What are the key properties of (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one?
(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one has a molecular weight of 375.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 53494485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).