benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate

C17H21NO4 — CID 57414414

IUPACbenzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
SMILESC[C@H]1C[C@H]2OC(=O)[C@H](C)[C@@H]2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO4/c1-11-8-14-15(12(2)16(19)22-14)18(9-11)17(20)21-10-13-6-4-3-5-7-13/h3-7,11-12,14-15H,8-10H2,1-2H3/t11-,12+,14+,15-/m0/s1
InChIKeyXWWVKTGOLHDNCM-MXYBEHONSA-N
MW303.36 g/mol
LogP2.60
Rot. Bonds2

About benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate

benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate (PubChem CID 57414414) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
PubChem CID57414414
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
SMILESC[C@H]1C[C@H]2OC(=O)[C@H](C)[C@@H]2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO4/c1-11-8-14-15(12(2)16(19)22-14)18(9-11)17(20)21-10-13-6-4-3-5-7-13/h3-7,11-12,14-15H,8-10H2,1-2H3/t11-,12+,14+,15-/m0/s1
InChIKeyXWWVKTGOLHDNCM-MXYBEHONSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]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

(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
5-(4-Fluorophenyl)-3-(morpholin-4-ylmethyl)oxolan-2-one
CID 356281
Methyl N-Cbz-piperidine-2-carboxylate
CID 11011289
cis-4-Hydroxy-piperidine-1,2-dicarboxylic acid 1-benzyl ester 2-methyl ester
CID 14890235
1-Benzyl 2-ethyl piperidine-1,2-dicarboxylate
CID 359214
5-Phenyl-3-(1-piperidyl)tetrahydrofuran-2-one
CID 409236
benzyl (3aR,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 10989054
Phenylmethyl (2R,3S)-3-hydroxy-2-(2-oxopropyl)-1-piperidinecarboxylate
CID 11323759
benzyl 2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 13944377
Dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
CID 14122096
Benzyl 3-acetyloxypiperidine-1-carboxylate
CID 15251723

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The IUPAC name of benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate (CID 57414414) is benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate is C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@@H]2N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The InChIKey is XWWVKTGOLHDNCM-MXYBEHONSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-8-14-15(12(2)16(19)22-14)18(9-11)17(20)21-10-13-6-4-3-5-7-13/h3-7,11-12,14-15H,8-10H2,1-2H3/t11-,12+,14+,15-/m0/s1.
What are the key properties of benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 57414414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).