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

C15H15N3O4 — CID 46878653

IUPACbenzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
SMILESN#C[C@@H]1CO[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C15H15N3O4/c16-7-11-9-21-13-6-12(14(19)18(11)13)17-15(20)22-8-10-4-2-1-3-5-10/h1-5,11-13H,6,8-9H2,(H,17,20)/t11-,12-,13+/m1/s1
InChIKeyUYHKYNYMAXFBQT-UPJWGTAASA-N
MW301.30 g/mol
LogP0.76
Rot. Bonds3

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

benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate (PubChem CID 46878653) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
PubChem CID46878653
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namebenzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
SMILESN#C[C@@H]1CO[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C15H15N3O4/c16-7-11-9-21-13-6-12(14(19)18(11)13)17-15(20)22-8-10-4-2-1-3-5-10/h1-5,11-13H,6,8-9H2,(H,17,20)/t11-,12-,13+/m1/s1
InChIKeyUYHKYNYMAXFBQT-UPJWGTAASA-N
XLogP0.76
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(4S,7S,8aS)-4-cyano-6-oxo-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-7-yl]carbamate
CID 44541492
benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 102161990
benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541361
benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
CID 10042687
(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 169057988
benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 56672908

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate?
The IUPAC name of benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate (CID 46878653) is benzyl N-[(3R,6R,7aS)-3-cyano-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-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate is N#C[C@@H]1CO[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12.
What is the InChIKey of benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate?
The InChIKey is UYHKYNYMAXFBQT-UPJWGTAASA-N. The full InChI is InChI=1S/C15H15N3O4/c16-7-11-9-21-13-6-12(14(19)18(11)13)17-15(20)22-8-10-4-2-1-3-5-10/h1-5,11-13H,6,8-9H2,(H,17,20)/t11-,12-,13+/m1/s1.
What are the key properties of benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate?
benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate has a molecular weight of 301.30 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate is sourced from PubChem (CID 46878653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).