3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid

C14H28N2O2 — CID 164637806

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid
SMILESCC(C)CN1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1
InChIInChI=1S/C14H28N2O2/c1-11(2)9-16-8-7-13(15(3)4)12(10-16)5-6-14(17)18/h11-13H,5-10H2,1-4H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyCHLYDTYFNVMXSU-OLZOCXBDSA-N
MW256.39 g/mol
LogP1.76
Rot. Bonds6

About 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 164637806) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid
PubChem CID164637806
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid
SMILESCC(C)CN1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1
InChIInChI=1S/C14H28N2O2/c1-11(2)9-16-8-7-13(15(3)4)12(10-16)5-6-14(17)18/h11-13H,5-10H2,1-4H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyCHLYDTYFNVMXSU-OLZOCXBDSA-N
XLogP1.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid (CID 164637806) is 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid is CC(C)CN1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid?
The InChIKey is CHLYDTYFNVMXSU-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-11(2)9-16-8-7-13(15(3)4)12(10-16)5-6-14(17)18/h11-13H,5-10H2,1-4H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 256.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 164637806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).