(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

C25H28N2O5 — CID 118710399

IUPAC(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
SMILESO=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C25H28N2O5/c28-16-19-12-7-13-26(19)23(29)21-22-24(30)27(15-18-10-5-2-6-11-18)20(25(31-21)32-22)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,25,28H,7,12-16H2/t19-,20+,21+,22+,25+/m0/s1
InChIKeyLSPWMZYUMSQQRQ-VUTAGKHMSA-N
MW436.51 g/mol
LogP1.73
Rot. Bonds6

About (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

(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 (PubChem CID 118710399) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118710399
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(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
SMILESO=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C25H28N2O5/c28-16-19-12-7-13-26(19)23(29)21-22-24(30)27(15-18-10-5-2-6-11-18)20(25(31-21)32-22)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,25,28H,7,12-16H2/t19-,20+,21+,22+,25+/m0/s1
InChIKeyLSPWMZYUMSQQRQ-VUTAGKHMSA-N
XLogP1.73
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1)N1CCC[C@H]1CO.
What is the InChIKey of (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?
The InChIKey is LSPWMZYUMSQQRQ-VUTAGKHMSA-N. The full InChI is InChI=1S/C25H28N2O5/c28-16-19-12-7-13-26(19)23(29)21-22-24(30)27(15-18-10-5-2-6-11-18)20(25(31-21)32-22)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,25,28H,7,12-16H2/t19-,20+,21+,22+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.51 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118710399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).