methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate

C18H33NO5 — CID 100955586

IUPACmethyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate
SMILESCCCCO[C@@H]1CN(CCCC)[C@@H](C(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H33NO5/c1-6-8-10-19-12-13(22-11-9-7-2)15-16(14(19)17(20)21-5)24-18(3,4)23-15/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+/m1/s1
InChIKeyALVLTGNGDRCDNB-FPCVCCKLSA-N
MW343.46 g/mol
LogP2.35
Rot. Bonds8

About methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate

methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate (PubChem CID 100955586) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate
PubChem CID100955586
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Namemethyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate
SMILESCCCCO[C@@H]1CN(CCCC)[C@@H](C(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H33NO5/c1-6-8-10-19-12-13(22-11-9-7-2)15-16(14(19)17(20)21-5)24-18(3,4)23-15/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+/m1/s1
InChIKeyALVLTGNGDRCDNB-FPCVCCKLSA-N
XLogP2.35
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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CID 141246983
[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 102325486
benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 122657805
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
CID 174234405
(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 122453429
1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate
CID 126673748
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate
CID 71605872
methyl 1-butyl-4-hydroxypiperidine-3-carboxylate
CID 121199616

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate?
The IUPAC name of methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate (CID 100955586) is methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate is CCCCO[C@@H]1CN(CCCC)[C@@H](C(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate?
The InChIKey is ALVLTGNGDRCDNB-FPCVCCKLSA-N. The full InChI is InChI=1S/C18H33NO5/c1-6-8-10-19-12-13(22-11-9-7-2)15-16(14(19)17(20)21-5)24-18(3,4)23-15/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate?
methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate has a molecular weight of 343.46 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7R,7aR)-7-butoxy-5-butyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxylate is sourced from PubChem (CID 100955586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).