(1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

C18H22N2O5 — CID 46228965

IUPAC(1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C1[C@@H]2O[C@H](CN1Cc1ccccc1)O[C@H]2C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C18H22N2O5/c21-11-13-7-4-8-20(13)18(23)16-15-17(22)19(10-14(24-15)25-16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,21H,4,7-11H2/t13-,14-,15+,16+/m0/s1
InChIKeyWGUGNPNRDVDWIJ-CAOSSQGBSA-N
MW346.38 g/mol
LogP0.12
Rot. Bonds4

About (1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

(1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (PubChem CID 46228965) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
PubChem CID46228965
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C1[C@@H]2O[C@H](CN1Cc1ccccc1)O[C@H]2C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C18H22N2O5/c21-11-13-7-4-8-20(13)18(23)16-15-17(22)19(10-14(24-15)25-16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,21H,4,7-11H2/t13-,14-,15+,16+/m0/s1
InChIKeyWGUGNPNRDVDWIJ-CAOSSQGBSA-N
XLogP0.12
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S,7R)-3-benzyl-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,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (CID 46228965) is (1R,5S,7R)-3-benzyl-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,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is O=C1[C@@H]2O[C@H](CN1Cc1ccccc1)O[C@H]2C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The InChIKey is WGUGNPNRDVDWIJ-CAOSSQGBSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-11-13-7-4-8-20(13)18(23)16-15-17(22)19(10-14(24-15)25-16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,21H,4,7-11H2/t13-,14-,15+,16+/m0/s1.
What are the key properties of (1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
(1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one has a molecular weight of 346.38 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-3-benzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 46228965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).