[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate

C17H29NO5 — CID 10806120

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
SMILESCC(=O)O[C@H](C)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)C(C)C
InChIInChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3/t12-,14+,15+,17+/m1/s1
InChIKeyOPIPQZJQFXCYJD-DYWXZXKOSA-N
MW327.42 g/mol
LogP1.35
Rot. Bonds6

About [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate (PubChem CID 10806120) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
PubChem CID10806120
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
SMILESCC(=O)O[C@H](C)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)C(C)C
InChIInChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3/t12-,14+,15+,17+/m1/s1
InChIKeyOPIPQZJQFXCYJD-DYWXZXKOSA-N
XLogP1.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate (CID 10806120) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate is CC(=O)O[C@H](C)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)C(C)C.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate?
The InChIKey is OPIPQZJQFXCYJD-DYWXZXKOSA-N. The full InChI is InChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3/t12-,14+,15+,17+/m1/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate has a molecular weight of 327.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 10806120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).