N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

C20H23N3O4 — CID 91771547

IUPACN-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N[C@@H]1[C@@H](Cc2ccccc2)[C@H]2OCC[C@@H]12
InChIInChI=1S/C20H23N3O4/c24-16(6-9-23-10-7-17(25)22-20(23)26)21-18-14-8-11-27-19(14)15(18)12-13-4-2-1-3-5-13/h1-5,7,10,14-15,18-19H,6,8-9,11-12H2,(H,21,24)(H,22,25,26)/t14-,15+,18-,19-/m0/s1
InChIKeyZYIVBSLKAAMXAR-QXGSTGNESA-N
MW369.42 g/mol
LogP0.69
Rot. Bonds6

About N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (PubChem CID 91771547) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
PubChem CID91771547
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N[C@@H]1[C@@H](Cc2ccccc2)[C@H]2OCC[C@@H]12
InChIInChI=1S/C20H23N3O4/c24-16(6-9-23-10-7-17(25)22-20(23)26)21-18-14-8-11-27-19(14)15(18)12-13-4-2-1-3-5-13/h1-5,7,10,14-15,18-19H,6,8-9,11-12H2,(H,21,24)(H,22,25,26)/t14-,15+,18-,19-/m0/s1
InChIKeyZYIVBSLKAAMXAR-QXGSTGNESA-N
XLogP0.69
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 164640186
N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 91782322
N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 164629570
N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide
CID 91777813
N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2,4-dimethyl-6-oxo-1H-pyridine-3-carboxamide
CID 133267787
N-cyclopentyl-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108788640
1-acetyl-N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidine-4-carboxamide
CID 133265633
3-(2,4-dioxopyrimidin-1-yl)-N-[(4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 108788659
N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-5-chloro-6-oxo-1H-pyridine-3-carboxamide
CID 91775976
N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 136586428
N-[(1R,3R)-3-aminocyclopentyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide;hydrochloride
CID 154888784
N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 91786499

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The IUPAC name of N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (CID 91771547) is N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.
What is the SMILES notation for N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The canonical SMILES for N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is O=C(CCn1ccc(=O)[nH]c1=O)N[C@@H]1[C@@H](Cc2ccccc2)[C@H]2OCC[C@@H]12.
What is the InChIKey of N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The InChIKey is ZYIVBSLKAAMXAR-QXGSTGNESA-N. The full InChI is InChI=1S/C20H23N3O4/c24-16(6-9-23-10-7-17(25)22-20(23)26)21-18-14-8-11-27-19(14)15(18)12-13-4-2-1-3-5-13/h1-5,7,10,14-15,18-19H,6,8-9,11-12H2,(H,21,24)(H,22,25,26)/t14-,15+,18-,19-/m0/s1.
What are the key properties of N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide has a molecular weight of 369.42 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is sourced from PubChem (CID 91771547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).