(3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione

C17H21NO4 — CID 11023080

IUPAC(3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
SMILESCC(C)(C)[C@H]1OC(=O)[C@]2(C(O)c3ccccc3)CCC(=O)N12
InChIInChI=1S/C17H21NO4/c1-16(2,3)14-18-12(19)9-10-17(18,15(21)22-14)13(20)11-7-5-4-6-8-11/h4-8,13-14,20H,9-10H2,1-3H3/t13?,14-,17-/m1/s1
InChIKeyNESVJXRJFSBYSC-DTLKIFBZSA-N
MW303.36 g/mol
LogP2.01
Rot. Bonds2

About (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione

(3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione (PubChem CID 11023080) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
PubChem CID11023080
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
SMILESCC(C)(C)[C@H]1OC(=O)[C@]2(C(O)c3ccccc3)CCC(=O)N12
InChIInChI=1S/C17H21NO4/c1-16(2,3)14-18-12(19)9-10-17(18,15(21)22-14)13(20)11-7-5-4-6-8-11/h4-8,13-14,20H,9-10H2,1-3H3/t13?,14-,17-/m1/s1
InChIKeyNESVJXRJFSBYSC-DTLKIFBZSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,7aS)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427034
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884694
methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10892903
(3S,6R,7aR)-6-Benzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-6,7a-dicarboxylic Acid 7a-Methyl Ester
CID 11025186
methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11045803
(3S,7aR)-6,6-Dibenzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11069859
1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate
CID 10937320
(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylpropyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 45103420
methyl (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 134833544
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 134925326
(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 135013946
(3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 135014046

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione?
The IUPAC name of (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione (CID 11023080) is (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione?
The canonical SMILES for (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione is CC(C)(C)[C@H]1OC(=O)[C@]2(C(O)c3ccccc3)CCC(=O)N12.
What is the InChIKey of (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione?
The InChIKey is NESVJXRJFSBYSC-DTLKIFBZSA-N. The full InChI is InChI=1S/C17H21NO4/c1-16(2,3)14-18-12(19)9-10-17(18,15(21)22-14)13(20)11-7-5-4-6-8-11/h4-8,13-14,20H,9-10H2,1-3H3/t13?,14-,17-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione?
(3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione has a molecular weight of 303.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione is sourced from PubChem (CID 11023080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).