[(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

C16H28NO5+ — CID 40530296

IUPAC[(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILESCC(C)[C@@](O)(C(=O)OCC1=CC[N+]2(C)CC[C@@H](O)[C@H]12)[C@H](C)O
InChIInChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1/t11-,13+,14-,16-,17?/m0/s1
InChIKeyRQCPSSAEPWERKH-IZQLYZSVSA-N
MW314.40 g/mol
LogP-0.18
Rot. Bonds5

About [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

[(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate (PubChem CID 40530296) has the molecular formula C16H28NO5+ and a molecular weight of 314.40 g/mol. Its IUPAC name is [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID40530296
Molecular FormulaC16H28NO5+
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Name[(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILESCC(C)[C@@](O)(C(=O)OCC1=CC[N+]2(C)CC[C@@H](O)[C@H]12)[C@H](C)O
InChIInChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1/t11-,13+,14-,16-,17?/m0/s1
InChIKeyRQCPSSAEPWERKH-IZQLYZSVSA-N
XLogP-0.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The IUPAC name of [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate (CID 40530296) is [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The canonical SMILES for [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate is CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2(C)CC[C@@H](O)[C@H]12)[C@H](C)O.
What is the InChIKey of [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The InChIKey is RQCPSSAEPWERKH-IZQLYZSVSA-N. The full InChI is InChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1/t11-,13+,14-,16-,17?/m0/s1.
What are the key properties of [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
[(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate has a molecular weight of 314.40 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate is sourced from PubChem (CID 40530296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).