2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid

C8H15NO3 — CID 129445651

IUPAC2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid
SMILESC[C@H]1CN(CC(=O)O)CC[C@H]1O
InChIInChI=1S/C8H15NO3/c1-6-4-9(5-8(11)12)3-2-7(6)10/h6-7,10H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyCLNBWJNLUCCPDJ-NKWVEPMBSA-N
MW173.21 g/mol
LogP-0.23
Rot. Bonds2

About 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid

2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid (PubChem CID 129445651) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid
PubChem CID129445651
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid
SMILESC[C@H]1CN(CC(=O)O)CC[C@H]1O
InChIInChI=1S/C8H15NO3/c1-6-4-9(5-8(11)12)3-2-7(6)10/h6-7,10H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyCLNBWJNLUCCPDJ-NKWVEPMBSA-N
XLogP-0.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid (CID 129445651) is 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid is C[C@H]1CN(CC(=O)O)CC[C@H]1O.
What is the InChIKey of 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid?
The InChIKey is CLNBWJNLUCCPDJ-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6-4-9(5-8(11)12)3-2-7(6)10/h6-7,10H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid?
2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid has a molecular weight of 173.21 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 129445651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).