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

C16H20FNO4 — CID 134934373

IUPACbenzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@H]2[C@H](F)CN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C16H20FNO4/c1-16(2)21-13-9-18(8-12(17)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyJAZAKVZFAYMXCO-RDBSUJKOSA-N
MW309.34 g/mol
LogP2.50
Rot. Bonds2

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

benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 134934373) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID134934373
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Namebenzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@H]2[C@H](F)CN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C16H20FNO4/c1-16(2)21-13-9-18(8-12(17)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyJAZAKVZFAYMXCO-RDBSUJKOSA-N
XLogP2.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(1R,2S)-2-(benzyloxy)-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one
CID 24901100
7-[2-(Benzyloxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
CID 56883731
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
CID 71305589
(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
Diphenylpiperidinomethyldioxolan
CID 192988
2,3-Diacetoxy-N-benzyloxycarbonylpiperidine
CID 11439064
Benzyl 3-acetyloxypiperidine-1-carboxylate
CID 15251723
Benzyl 3-methoxypiperidine-1-carboxylate
CID 46945506
(1'R,8'aS)-1'-phenylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine]-3'-one
CID 359587
2-Benzhydryloxy-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 38376507

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 134934373) is benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC1(C)O[C@H]2[C@H](F)CN(C(=O)OCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is JAZAKVZFAYMXCO-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2)21-13-9-18(8-12(17)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14+/m1/s1.
What are the key properties of benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 134934373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).