tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C18H29NO8 — CID 11811138

IUPACtert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H29NO8/c1-16(2,3)27-15(22)19-10(11(20)9-8-23-17(4,5)24-9)12-13(14(19)21)26-18(6,7)25-12/h9-13,20H,8H2,1-7H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyYJFHJGDIRVPVPZ-SYLRKERUSA-N
MW387.43 g/mol
LogP1.16
Rot. Bonds2

About tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11811138) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11811138
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Nametert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H29NO8/c1-16(2,3)27-15(22)19-10(11(20)9-8-23-17(4,5)24-9)12-13(14(19)21)26-18(6,7)25-12/h9-13,20H,8H2,1-7H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyYJFHJGDIRVPVPZ-SYLRKERUSA-N
XLogP1.16
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydroxy-5-oxopyrrolidine-1-carboxylate
CID 134875111
7,8-Dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
CID 67340276
(3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
CID 68640422
tert-butyl (2R,3S,4S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydroxy-5-oxopyrrolidine-1-carboxylate
CID 10950627
tert-butyl (2R,3S,4S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydroxy-5-oxopyrrolidine-1-carboxylate
CID 11026943
tert-butyl (2R,3S,4S)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-3,4-dihydroxy-5-oxopyrrolidine-1-carboxylate
CID 15175417
2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid
CID 101009332

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11811138) is tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is YJFHJGDIRVPVPZ-SYLRKERUSA-N. The full InChI is InChI=1S/C18H29NO8/c1-16(2,3)27-15(22)19-10(11(20)9-8-23-17(4,5)24-9)12-13(14(19)21)26-18(6,7)25-12/h9-13,20H,8H2,1-7H3/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11811138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).