methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate

C11H17NO3 — CID 15249737

IUPACmethyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CC[C@H]2CCC(=O)N21
InChIInChI=1S/C11H17NO3/c1-15-11(14)7-5-9-3-2-8-4-6-10(13)12(8)9/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyIJBGQPDDHHKMEM-DTWKUNHWSA-N
MW211.26 g/mol
LogP1.09
Rot. Bonds3

About methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate

methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate (PubChem CID 15249737) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate
PubChem CID15249737
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CC[C@H]2CCC(=O)N21
InChIInChI=1S/C11H17NO3/c1-15-11(14)7-5-9-3-2-8-4-6-10(13)12(8)9/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyIJBGQPDDHHKMEM-DTWKUNHWSA-N
XLogP1.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate with MolForge

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Related Compounds

methyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11041383
Pyrrolizidine-3-one-5-ol, ethyl ether
CID 544423
Methyl 2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 11344937
methyl (1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11805401
Pyrrolizin-1-one, 7-[2,2-dimethoxy-1-propyl]-
CID 540193
Pyrrol-2-one-5-propionic acid, N-methyl, methyl ester
CID 566781
Pyrrolizidine-3-one, 5-hexyloxy-
CID 580146
methyl (2R,8R)-2-methyl-5-oxo-3,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 101545936
Methyl 5-oxohexahydro-1H-pyrrolizine-1-carboxylate
CID 13969939
5-Methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 20682627
Ethyl 3-(1-ethyl-5-oxopyrrolidin-2-yl)propanoate
CID 57811595
(5-Oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl) hydrogen carbonate
CID 70380656

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate (CID 15249737) is methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate is COC(=O)CC[C@H]1CC[C@H]2CCC(=O)N21.
What is the InChIKey of methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate?
The InChIKey is IJBGQPDDHHKMEM-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17NO3/c1-15-11(14)7-5-9-3-2-8-4-6-10(13)12(8)9/h8-9H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate?
methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate has a molecular weight of 211.26 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate is sourced from PubChem (CID 15249737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).