ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate

C15H18N2O5 — CID 56591678

IUPACethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate
SMILESCCOC(=O)N[C@@H]1[C@H](O)C(=O)N2[C@H](c3ccccc3)OC[C@@H]12
InChIInChI=1S/C15H18N2O5/c1-2-21-15(20)16-11-10-8-22-14(9-6-4-3-5-7-9)17(10)13(19)12(11)18/h3-7,10-12,14,18H,2,8H2,1H3,(H,16,20)/t10-,11-,12-,14-/m0/s1
InChIKeyGGHJFFRSJFEPJK-MNXVOIDGSA-N
MW306.32 g/mol
LogP0.40
Rot. Bonds3

About ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate

ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate (PubChem CID 56591678) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate
PubChem CID56591678
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate
SMILESCCOC(=O)N[C@@H]1[C@H](O)C(=O)N2[C@H](c3ccccc3)OC[C@@H]12
InChIInChI=1S/C15H18N2O5/c1-2-21-15(20)16-11-10-8-22-14(9-6-4-3-5-7-9)17(10)13(19)12(11)18/h3-7,10-12,14,18H,2,8H2,1H3,(H,16,20)/t10-,11-,12-,14-/m0/s1
InChIKeyGGHJFFRSJFEPJK-MNXVOIDGSA-N
XLogP0.40
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate?
The IUPAC name of ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate (CID 56591678) is ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate?
The canonical SMILES for ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate is CCOC(=O)N[C@@H]1[C@H](O)C(=O)N2[C@H](c3ccccc3)OC[C@@H]12.
What is the InChIKey of ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate?
The InChIKey is GGHJFFRSJFEPJK-MNXVOIDGSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-2-21-15(20)16-11-10-8-22-14(9-6-4-3-5-7-9)17(10)13(19)12(11)18/h3-7,10-12,14,18H,2,8H2,1H3,(H,16,20)/t10-,11-,12-,14-/m0/s1.
What are the key properties of ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate?
ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate has a molecular weight of 306.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate is sourced from PubChem (CID 56591678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).