2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid

C16H30N2O4 — CID 38026395

IUPAC2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)COC)CC[C@H]1CC(=O)O
InChIInChI=1S/C16H30N2O4/c1-4-17(5-2)8-6-14-11-18(15(19)12-22-3)9-7-13(14)10-16(20)21/h13-14H,4-12H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyVAISKLXSOYNLBE-KBPBESRZSA-N
MW314.43 g/mol
LogP1.30
Rot. Bonds9

About 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid (PubChem CID 38026395) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
PubChem CID38026395
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)COC)CC[C@H]1CC(=O)O
InChIInChI=1S/C16H30N2O4/c1-4-17(5-2)8-6-14-11-18(15(19)12-22-3)9-7-13(14)10-16(20)21/h13-14H,4-12H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyVAISKLXSOYNLBE-KBPBESRZSA-N
XLogP1.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid (CID 38026395) is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid is CCN(CC)CC[C@H]1CN(C(=O)COC)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid?
The InChIKey is VAISKLXSOYNLBE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-4-17(5-2)8-6-14-11-18(15(19)12-22-3)9-7-13(14)10-16(20)21/h13-14H,4-12H2,1-3H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid has a molecular weight of 314.43 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 38026395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).