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

C15H17NO4 — CID 11076657

IUPACbenzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
SMILESO=C1C[C@@H]2[C@H](CCCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C15H17NO4/c17-14-9-12-13(20-14)7-4-8-16(12)15(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m1/s1
InChIKeyUASSCVPHNRWPFY-OLZOCXBDSA-N
MW275.30 g/mol
LogP2.10
Rot. Bonds2

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

benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate (PubChem CID 11076657) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
PubChem CID11076657
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namebenzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
SMILESO=C1C[C@@H]2[C@H](CCCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C15H17NO4/c17-14-9-12-13(20-14)7-4-8-16(12)15(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m1/s1
InChIKeyUASSCVPHNRWPFY-OLZOCXBDSA-N
XLogP2.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate with MolForge

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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
3-Oxo-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 14682535
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 (2S)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 10912284
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
Piperidine-1,2,6-tricarboxylic acid 1-benzyl ester
CID 12265926

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The IUPAC name of benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate (CID 11076657) is benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate is O=C1C[C@@H]2[C@H](CCCN2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The InChIKey is UASSCVPHNRWPFY-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14-9-12-13(20-14)7-4-8-16(12)15(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m1/s1.
What are the key properties of benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 11076657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).