tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate

C12H19NO5 — CID 11379862

IUPACtert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OC(=O)C[C@H](O)[C@H]21
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-5-4-8-10(13)7(14)6-9(15)17-8/h7-8,10,14H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
InChIKeyPLRIFCYIUMESJY-QXFUBDJGSA-N
MW257.29 g/mol
LogP0.67
Rot. Bonds

About tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate

tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate (PubChem CID 11379862) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate
PubChem CID11379862
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nametert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OC(=O)C[C@H](O)[C@H]21
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-5-4-8-10(13)7(14)6-9(15)17-8/h7-8,10,14H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
InChIKeyPLRIFCYIUMESJY-QXFUBDJGSA-N
XLogP0.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate
CID 122389745
tert-butyl (4S)-4-fluoro-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 165669099
tert-butyl (4S)-4-fluoro-2-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 165675622
tert-butyl (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10830351
tert-butyl (4R,4aR,7aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 10833046
3-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}-3-hydroxypropanoic acid
CID 10015415
(R)-tert-Butyl 2-((R)-3-ethoxy-1-hydroxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10379312
(3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10826119
(2S,4R)-N-tert-butoxycarbonyl-4-hydroxy-2-[(R)-1-hydroxy-2-(methoxycarbonyl)ethyl]pyrrolidine
CID 57297236
(S)-1-(tert-Butoxycarbonyl)-2-[2-(ethoxycarbonyl)-1-hydroxyethyl]pyrrolidine
CID 67745421
tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 67745427
(S)-tert-Butyl 2-((S)-1-hydroxy-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 75601038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate (CID 11379862) is tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2OC(=O)C[C@H](O)[C@H]21.
What is the InChIKey of tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate?
The InChIKey is PLRIFCYIUMESJY-QXFUBDJGSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-5-4-8-10(13)7(14)6-9(15)17-8/h7-8,10,14H,4-6H2,1-3H3/t7-,8+,10+/m0/s1.
What are the key properties of tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate?
tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 11379862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).