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

C24H29NO6 — CID 10502597

IUPACmethyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-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)Cc1ccccc1
InChIInChI=1S/C24H29NO6/c1-24(2)30-20(21(31-24)23(28)29-3)22(27)25(15-18-12-8-5-9-13-18)19(16-26)14-17-10-6-4-7-11-17/h4-13,19-21,26H,14-16H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyNLSKARPFOLZBPJ-NJDAHSKKSA-N
MW427.50 g/mol
LogP2.31
Rot. Bonds8

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

methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10502597) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10502597
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namemethyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-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)Cc1ccccc1
InChIInChI=1S/C24H29NO6/c1-24(2)30-20(21(31-24)23(28)29-3)22(27)25(15-18-12-8-5-9-13-18)19(16-26)14-17-10-6-4-7-11-17/h4-13,19-21,26H,14-16H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyNLSKARPFOLZBPJ-NJDAHSKKSA-N
XLogP2.31
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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CID 23643104
(1R,5S,7R)-2-oxo-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 25263498
(1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 46229167
Udonitrectag
CID 86287629
(1R,5R,6R)-3-benzyl-N-[(1S)-1-benzyl-2-hydroxy-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228967
(1R,5R,6R)-3-benzyl-N-[(1R)-1-benzyl-2-hydroxy-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228968
(1S,5R,6R)-N,3-dibenzyl-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228981
ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229184
(1R,4S,5R,7R)-3,4-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229198
(1R,4R,5R,7R)-3,4-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 118705646
(1R,4R,5S,7R)-3,4-dibenzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 118710399

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10502597) is methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-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-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-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)Cc1ccccc1.
What is the InChIKey of methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is NLSKARPFOLZBPJ-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H29NO6/c1-24(2)30-20(21(31-24)23(28)29-3)22(27)25(15-18-12-8-5-9-13-18)19(16-26)14-17-10-6-4-7-11-17/h4-13,19-21,26H,14-16H2,1-3H3/t19-,20-,21-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10502597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).