benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate

C16H17N3O4 — CID 46878655

IUPACbenzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
SMILESC[C@H]1O[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N2[C@@H]1C#N
InChIInChI=1S/C16H17N3O4/c1-10-13(8-17)19-14(23-10)7-12(15(19)20)18-16(21)22-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7,9H2,1H3,(H,18,21)/t10-,12-,13-,14+/m1/s1
InChIKeyMYAMCNICYAEFBU-ZRJCITRHSA-N
MW315.33 g/mol
LogP1.15
Rot. Bonds3

About benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate

benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate (PubChem CID 46878655) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
PubChem CID46878655
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Namebenzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
SMILESC[C@H]1O[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N2[C@@H]1C#N
InChIInChI=1S/C16H17N3O4/c1-10-13(8-17)19-14(23-10)7-12(15(19)20)18-16(21)22-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7,9H2,1H3,(H,18,21)/t10-,12-,13-,14+/m1/s1
InChIKeyMYAMCNICYAEFBU-ZRJCITRHSA-N
XLogP1.15
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate (CID 46878655) is benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate is C[C@H]1O[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N2[C@@H]1C#N.
What is the InChIKey of benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate?
The InChIKey is MYAMCNICYAEFBU-ZRJCITRHSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-13(8-17)19-14(23-10)7-12(15(19)20)18-16(21)22-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7,9H2,1H3,(H,18,21)/t10-,12-,13-,14+/m1/s1.
What are the key properties of benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate?
benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate has a molecular weight of 315.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate is sourced from PubChem (CID 46878655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).