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

C15H27NO5 — CID 5458995

IUPAC[(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(C)C(O)(C(=O)OCC1CCN2CC[C@@H](O)[C@@H]12)C(C)O
InChIInChI=1S/C15H27NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h9-13,17-18,20H,4-8H2,1-3H3/t10?,11?,12-,13-,15?/m1/s1
InChIKeyNMPPLGMVCCNRTJ-UBDGZGRMSA-N
MW301.38 g/mol
LogP-0.25
Rot. Bonds5

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

[(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (PubChem CID 5458995) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID5458995
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name[(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(C)C(O)(C(=O)OCC1CCN2CC[C@@H](O)[C@@H]12)C(C)O
InChIInChI=1S/C15H27NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h9-13,17-18,20H,4-8H2,1-3H3/t10?,11?,12-,13-,15?/m1/s1
InChIKeyNMPPLGMVCCNRTJ-UBDGZGRMSA-N
XLogP-0.25
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The IUPAC name of [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (CID 5458995) is [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.
What is the SMILES notation for [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The canonical SMILES for [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is CC(C)C(O)(C(=O)OCC1CCN2CC[C@@H](O)[C@@H]12)C(C)O.
What is the InChIKey of [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The InChIKey is NMPPLGMVCCNRTJ-UBDGZGRMSA-N. The full InChI is InChI=1S/C15H27NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h9-13,17-18,20H,4-8H2,1-3H3/t10?,11?,12-,13-,15?/m1/s1.
What are the key properties of [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
[(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate has a molecular weight of 301.38 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is sourced from PubChem (CID 5458995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).