2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid

C19H17NO5 — CID 134563097

IUPAC2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid
SMILESO=C(O)C[C@@H]1O[C@@H]2O[C@@H]1C(=O)N(c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C19H17NO5/c21-15(22)11-14-17-18(23)20(13-9-5-2-6-10-13)16(19(24-14)25-17)12-7-3-1-4-8-12/h1-10,14,16-17,19H,11H2,(H,21,22)/t14-,16+,17-,19+/m0/s1
InChIKeyRXAKYHHOSXATIB-LKCYJCQHSA-N
MW339.35 g/mol
LogP2.36
Rot. Bonds4

About 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid

2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid (PubChem CID 134563097) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid
PubChem CID134563097
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid
SMILESO=C(O)C[C@@H]1O[C@@H]2O[C@@H]1C(=O)N(c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C19H17NO5/c21-15(22)11-14-17-18(23)20(13-9-5-2-6-10-13)16(19(24-14)25-17)12-7-3-1-4-8-12/h1-10,14,16-17,19H,11H2,(H,21,22)/t14-,16+,17-,19+/m0/s1
InChIKeyRXAKYHHOSXATIB-LKCYJCQHSA-N
XLogP2.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid with MolForge

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Related Compounds

2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
CID 135891060
(3R,4S)-3-hydroxy-1,4-diphenylazetidin-2-one
CID 11424956
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
(3S,4S)-3-benzyl-1,4-diphenylazetidin-2-one
CID 1236505
(3S,4S)-3-[(1S)-1,2-dihydroxyethyl]-1,4-diphenylazetidin-2-one
CID 10755410
(3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-diphenylazetidin-2-one
CID 59733906
2-[(2R,3S)-2-(4-chlorophenyl)-4,5-dioxo-1-phenylpyrrolidin-3-yl]acetic acid
CID 7408960
3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid
CID 70327887
(3S,4S)-4-naphthalen-1-yl-1,3-diphenylazetidin-2-one
CID 102273655
3-(methoxymethoxy)-1,4-diphenylazetidin-2-one
CID 500118
benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate
CID 15858119
[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid (CID 134563097) is 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid is O=C(O)C[C@@H]1O[C@@H]2O[C@@H]1C(=O)N(c1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid?
The InChIKey is RXAKYHHOSXATIB-LKCYJCQHSA-N. The full InChI is InChI=1S/C19H17NO5/c21-15(22)11-14-17-18(23)20(13-9-5-2-6-10-13)16(19(24-14)25-17)12-7-3-1-4-8-12/h1-10,14,16-17,19H,11H2,(H,21,22)/t14-,16+,17-,19+/m0/s1.
What are the key properties of 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid?
2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid has a molecular weight of 339.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid is sourced from PubChem (CID 134563097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).