(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C14H25NO4 — CID 10880204

IUPAC(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)[C@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C[C@@H]2O
InChIInChI=1S/C14H25NO4/c1-8(2)11(18)14-7-19-12(13(3,4)5)15(14)10(17)6-9(14)16/h8-9,11-12,16,18H,6-7H2,1-5H3/t9-,11-,12+,14+/m0/s1
InChIKeyUWQCHHGQVCELIP-PQFRYHKHSA-N
MW271.36 g/mol
LogP0.74
Rot. Bonds2

About (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 10880204) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID10880204
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)[C@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C[C@@H]2O
InChIInChI=1S/C14H25NO4/c1-8(2)11(18)14-7-19-12(13(3,4)5)15(14)10(17)6-9(14)16/h8-9,11-12,16,18H,6-7H2,1-5H3/t9-,11-,12+,14+/m0/s1
InChIKeyUWQCHHGQVCELIP-PQFRYHKHSA-N
XLogP0.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Related Compounds

methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135029445
(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029737
CID 59097316
CID 59097316
(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10859531
(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one
CID 10889694
(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10890910
(3R,7aS)-3-tert-butyl-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10923584
(3R,7aS)-3-tert-butyl-6-hydroperoxy-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10935962
(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-formyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one
CID 10944177
(3R,4S,5S,6S)-1-Aza-5-carboxyl-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]octan-2-one
CID 11010155
(3R,4S,5S,6S)-1-Aza-5-(t-butyldimethylsilyloxymethyl)-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]-octan-2-one
CID 11035303

Frequently Asked Questions

What is the IUPAC name of (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 10880204) is (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)[C@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C[C@@H]2O.
What is the InChIKey of (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is UWQCHHGQVCELIP-PQFRYHKHSA-N. The full InChI is InChI=1S/C14H25NO4/c1-8(2)11(18)14-7-19-12(13(3,4)5)15(14)10(17)6-9(14)16/h8-9,11-12,16,18H,6-7H2,1-5H3/t9-,11-,12+,14+/m0/s1.
What are the key properties of (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 271.36 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 10880204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).