(1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol

C13H25NO4 — CID 18643927

IUPAC(1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
SMILESCCCCN1C[C@H]2OC(C)(C)O[C@H]2[C@H]1[C@H](O)CO
InChIInChI=1S/C13H25NO4/c1-4-5-6-14-7-10-12(11(14)9(16)8-15)18-13(2,3)17-10/h9-12,15-16H,4-8H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyMQAFUNJLBMPMBI-DDHJBXDOSA-N
MW259.35 g/mol
LogP0.34
Rot. Bonds5

About (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol

(1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol (PubChem CID 18643927) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
PubChem CID18643927
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
SMILESCCCCN1C[C@H]2OC(C)(C)O[C@H]2[C@H]1[C@H](O)CO
InChIInChI=1S/C13H25NO4/c1-4-5-6-14-7-10-12(11(14)9(16)8-15)18-13(2,3)17-10/h9-12,15-16H,4-8H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyMQAFUNJLBMPMBI-DDHJBXDOSA-N
XLogP0.34
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol (CID 18643927) is (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol is CCCCN1C[C@H]2OC(C)(C)O[C@H]2[C@H]1[C@H](O)CO.
What is the InChIKey of (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The InChIKey is MQAFUNJLBMPMBI-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-5-6-14-7-10-12(11(14)9(16)8-15)18-13(2,3)17-10/h9-12,15-16H,4-8H2,1-3H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
(1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol has a molecular weight of 259.35 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4R,6aR)-5-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 18643927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).