methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C25H29NO7 — CID 11812484

IUPACmethyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)[C@H](C=O)COCc1ccccc1
InChIInChI=1S/C25H29NO7/c1-25(2)32-21(22(33-25)24(29)30-3)23(28)26(14-18-10-6-4-7-11-18)20(15-27)17-31-16-19-12-8-5-9-13-19/h4-13,15,20-22H,14,16-17H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyHDEBFUWSBMIAQR-YPAWHYETSA-N
MW455.51 g/mol
LogP2.49
Rot. Bonds10

About methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11812484) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11812484
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Namemethyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)[C@H](C=O)COCc1ccccc1
InChIInChI=1S/C25H29NO7/c1-25(2)32-21(22(33-25)24(29)30-3)23(28)26(14-18-10-6-4-7-11-18)20(15-27)17-31-16-19-12-8-5-9-13-19/h4-13,15,20-22H,14,16-17H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyHDEBFUWSBMIAQR-YPAWHYETSA-N
XLogP2.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 10883488
methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 91182938
(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
(2S,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylic acid
CID 10757399
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(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11068002
(2S,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 14971383
methyl (4R,5R)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101773082
(4r,5r)-5-[Benzyl-(3-benzyloxy-2-oxo-propyl)-carbamoyl]-2,2-dimethyl-[1,3]dioxolane-4-carboxylic acid methyl ester
CID 129710001
methyl (2R)-2-[(2S)-4-benzyl-3-oxo-6-phenyl-1,4-oxazin-2-yl]-2-hydroxyacetate
CID 134864380
methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134864429

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11812484) is methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)[C@H](C=O)COCc1ccccc1.
What is the InChIKey of methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is HDEBFUWSBMIAQR-YPAWHYETSA-N. The full InChI is InChI=1S/C25H29NO7/c1-25(2)32-21(22(33-25)24(29)30-3)23(28)26(14-18-10-6-4-7-11-18)20(15-27)17-31-16-19-12-8-5-9-13-19/h4-13,15,20-22H,14,16-17H2,1-3H3/t20-,21-,22-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 2.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11812484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).