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

C16H27NO5 — CID 821385

IUPAC[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C
InChIInChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14+,16+/m0/s1
InChIKeyLMFKRLGHEKVMNT-ADSMDIBLSA-N
MW313.39 g/mol
LogP0.33
Rot. Bonds6

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

[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate (PubChem CID 821385) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
PubChem CID821385
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C
InChIInChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14+,16+/m0/s1
InChIKeyLMFKRLGHEKVMNT-ADSMDIBLSA-N
XLogP0.33
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate?
The IUPAC name of [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate (CID 821385) is [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate?
The canonical SMILES for [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate is CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C.
What is the InChIKey of [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate?
The InChIKey is LMFKRLGHEKVMNT-ADSMDIBLSA-N. The full InChI is InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14+,16+/m0/s1.
What are the key properties of [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate?
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate has a molecular weight of 313.39 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate is sourced from PubChem (CID 821385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).