(3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C18H23NO4 — CID 59951652

IUPAC(3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(CC[C@H]2C[C@H]3CO[C@H](c4ccccc4)N3C2=O)OCCO1
InChIInChI=1S/C18H23NO4/c1-18(22-9-10-23-18)8-7-14-11-15-12-21-17(19(15)16(14)20)13-5-3-2-4-6-13/h2-6,14-15,17H,7-12H2,1H3/t14-,15-,17+/m0/s1
InChIKeySRTKOXKTPVQMKU-YQQAZPJKSA-N
MW317.38 g/mol
LogP2.48
Rot. Bonds4

About (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 59951652) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID59951652
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(CC[C@H]2C[C@H]3CO[C@H](c4ccccc4)N3C2=O)OCCO1
InChIInChI=1S/C18H23NO4/c1-18(22-9-10-23-18)8-7-14-11-15-12-21-17(19(15)16(14)20)13-5-3-2-4-6-13/h2-6,14-15,17H,7-12H2,1H3/t14-,15-,17+/m0/s1
InChIKeySRTKOXKTPVQMKU-YQQAZPJKSA-N
XLogP2.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 59951652) is (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC1(CC[C@H]2C[C@H]3CO[C@H](c4ccccc4)N3C2=O)OCCO1.
What is the InChIKey of (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is SRTKOXKTPVQMKU-YQQAZPJKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(22-9-10-23-18)8-7-14-11-15-12-21-17(19(15)16(14)20)13-5-3-2-4-6-13/h2-6,14-15,17H,7-12H2,1H3/t14-,15-,17+/m0/s1.
What are the key properties of (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 317.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 59951652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).