(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid

C11H17NO5 — CID 15043560

IUPAC(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
SMILESCC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@]12C(=O)O
InChIInChI=1S/C11H17NO5/c1-5(2)8-11(10(15)16)7(13)6(3)9(14)12(11)4-17-8/h5-8,13H,4H2,1-3H3,(H,15,16)/t6-,7+,8+,11-/m1/s1
InChIKeyYOALNADCXVHACH-OFHVYEONSA-N
MW243.26 g/mol
LogP-0.34
Rot. Bonds2

About (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid

(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid (PubChem CID 15043560) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
PubChem CID15043560
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
SMILESCC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@]12C(=O)O
InChIInChI=1S/C11H17NO5/c1-5(2)8-11(10(15)16)7(13)6(3)9(14)12(11)4-17-8/h5-8,13H,4H2,1-3H3,(H,15,16)/t6-,7+,8+,11-/m1/s1
InChIKeyYOALNADCXVHACH-OFHVYEONSA-N
XLogP-0.34
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,7aS)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427035
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
ethyl (2S,8S)-2-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 140761471
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 (6S,8R)-6-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 101132370
1-O-tert-butyl 2-O-ethyl (3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 134939425
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
methyl (6R,8S)-6-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 11275656
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872224
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
CID 59097295
CID 59097295

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid?
The IUPAC name of (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid (CID 15043560) is (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid.
What is the SMILES notation for (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid?
The canonical SMILES for (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid is CC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@]12C(=O)O.
What is the InChIKey of (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid?
The InChIKey is YOALNADCXVHACH-OFHVYEONSA-N. The full InChI is InChI=1S/C11H17NO5/c1-5(2)8-11(10(15)16)7(13)6(3)9(14)12(11)4-17-8/h5-8,13H,4H2,1-3H3,(H,15,16)/t6-,7+,8+,11-/m1/s1.
What are the key properties of (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid?
(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid is sourced from PubChem (CID 15043560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).