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

C17H33N3O3 — CID 25312595

IUPAC2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)O
InChIInChI=1S/C17H33N3O3/c1-5-19(6-2)9-7-15-12-20(17(23)18-13(3)4)10-8-14(15)11-16(21)22/h13-15H,5-12H2,1-4H3,(H,18,23)(H,21,22)/t14-,15-/m0/s1
InChIKeyOBGYFQUYTVMKJM-GJZGRUSLSA-N
MW327.47 g/mol
LogP2.25
Rot. Bonds8

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

2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 25312595) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
PubChem CID25312595
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)O
InChIInChI=1S/C17H33N3O3/c1-5-19(6-2)9-7-15-12-20(17(23)18-13(3)4)10-8-14(15)11-16(21)22/h13-15H,5-12H2,1-4H3,(H,18,23)(H,21,22)/t14-,15-/m0/s1
InChIKeyOBGYFQUYTVMKJM-GJZGRUSLSA-N
XLogP2.25
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid (CID 25312595) is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid is CCN(CC)CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?
The InChIKey is OBGYFQUYTVMKJM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-5-19(6-2)9-7-15-12-20(17(23)18-13(3)4)10-8-14(15)11-16(21)22/h13-15H,5-12H2,1-4H3,(H,18,23)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 327.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).