1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate

C20H31NO9 — CID 11004496

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(CC2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO9/c1-19(2,3)30-18(25)21-11(17(24)26-6)7-10(16(21)23)8-12-14(22)15-13(9-27-12)28-20(4,5)29-15/h10-15,22H,7-9H2,1-6H3/t10?,11-,12?,13+,14-,15+/m0/s1
InChIKeyNXVWBBAYUZJNRA-WDLBSLOASA-N
MW429.47 g/mol
LogP0.98
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11004496) has the molecular formula C20H31NO9 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11004496
Molecular FormulaC20H31NO9
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(CC2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO9/c1-19(2,3)30-18(25)21-11(17(24)26-6)7-10(16(21)23)8-12-14(22)15-13(9-27-12)28-20(4,5)29-15/h10-15,22H,7-9H2,1-6H3/t10?,11-,12?,13+,14-,15+/m0/s1
InChIKeyNXVWBBAYUZJNRA-WDLBSLOASA-N
XLogP0.98
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O'-tert-butyl 2-O'-methyl (1S,2R,2'S,6R,9R,11R)-4,4-dimethyl-5'-oxospiro[3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11,4'-pyrrolidine]-1',2'-dicarboxylate
CID 11112748
ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547571
ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547572
ditert-butyl (1S,2R,2'S,6R,9R,11R)-4,4-dimethyl-5'-oxospiro[3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11,4'-pyrrolidine]-1',2'-dicarboxylate
CID 54762770
ditert-butyl (2S,4S)-4-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547573
ditert-butyl (2S,4R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547574
1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101447073

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 11004496) is 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(CC2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is NXVWBBAYUZJNRA-WDLBSLOASA-N. The full InChI is InChI=1S/C20H31NO9/c1-19(2,3)30-18(25)21-11(17(24)26-6)7-10(16(21)23)8-12-14(22)15-13(9-27-12)28-20(4,5)29-15/h10-15,22H,7-9H2,1-6H3/t10?,11-,12?,13+,14-,15+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 429.47 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11004496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).