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

C25H31NO7 — CID 11048768

IUPACmethyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-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](CO)COCc1ccccc1
InChIInChI=1S/C25H31NO7/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/h4-13,20-22,27H,14-17H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyBDYSEWMFCNLRMO-YPAWHYETSA-N
MW457.52 g/mol
LogP2.29
Rot. Bonds10

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

methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11048768) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11048768
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Namemethyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-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](CO)COCc1ccccc1
InChIInChI=1S/C25H31NO7/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/h4-13,20-22,27H,14-17H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyBDYSEWMFCNLRMO-YPAWHYETSA-N
XLogP2.29
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

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(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11048768) is methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-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](CO)COCc1ccccc1.
What is the InChIKey of methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is BDYSEWMFCNLRMO-YPAWHYETSA-N. The full InChI is InChI=1S/C25H31NO7/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/h4-13,20-22,27H,14-17H2,1-3H3/t20-,21-,22-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 457.52 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11048768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).