methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C22H31NO8 — CID 134864429

IUPACmethyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)OC1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(OC)OC
InChIInChI=1S/C22H31NO8/c1-22(2)30-17(18(31-22)20(25)26-3)19(24)23-12-15(11-16(23)21(27-4)28-5)29-13-14-9-7-6-8-10-14/h6-10,15-18,21H,11-13H2,1-5H3/t15-,16+,17?,18+/m1/s1
InChIKeyUTOOIIWTXKAMAB-BHGSFYIQSA-N
MW437.49 g/mol
LogP1.48
Rot. Bonds8

About methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 134864429) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID134864429
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Namemethyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)OC1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(OC)OC
InChIInChI=1S/C22H31NO8/c1-22(2)30-17(18(31-22)20(25)26-3)19(24)23-12-15(11-16(23)21(27-4)28-5)29-13-14-9-7-6-8-10-14/h6-10,15-18,21H,11-13H2,1-5H3/t15-,16+,17?,18+/m1/s1
InChIKeyUTOOIIWTXKAMAB-BHGSFYIQSA-N
XLogP1.48
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate
CID 171358412
5-O-benzyl 4-O-methyl (4S)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 391521
[3-(Ethoxymethyl)pyrrolidin-1-yl]-(2-phenyl-1,3-dioxan-4-yl)methanone
CID 121561526
5-Benzyl 4-methyl 2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 496482
methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11047585
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11048768
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11812484
N-benzyloxycarbonyl-1,4-dioxa-7-azaspiro[4,4]nonane-8(s)-carboxylic acid ethyl ester
CID 15234787
(2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-morpholin-4-yl-2-phenylmethoxyethanone
CID 44249105
Benzyl 6-(2-methoxy-2-oxoethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 46838371
(2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid
CID 101347895
methyl (4R,5R)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101773082

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 134864429) is methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)OC1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(OC)OC.
What is the InChIKey of methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is UTOOIIWTXKAMAB-BHGSFYIQSA-N. The full InChI is InChI=1S/C22H31NO8/c1-22(2)30-17(18(31-22)20(25)26-3)19(24)23-12-15(11-16(23)21(27-4)28-5)29-13-14-9-7-6-8-10-14/h6-10,15-18,21H,11-13H2,1-5H3/t15-,16+,17?,18+/m1/s1.
What are the key properties of methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134864429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).