2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

C20H36N2O3 — CID 28959698

IUPAC2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCCCC2)C1
InChIInChI=1S/C20H36N2O3/c1-20(2,3)14-18(23)22-12-8-16(13-19(24)25)17(15-22)7-11-21-9-5-4-6-10-21/h16-17H,4-15H2,1-3H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyDKCUNIGGJDGQPX-IRXDYDNUSA-N
MW352.52 g/mol
LogP3.24
Rot. Bonds6

About 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959698) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959698
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCCCC2)C1
InChIInChI=1S/C20H36N2O3/c1-20(2,3)14-18(23)22-12-8-16(13-19(24)25)17(15-22)7-11-21-9-5-4-6-10-21/h16-17H,4-15H2,1-3H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyDKCUNIGGJDGQPX-IRXDYDNUSA-N
XLogP3.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (CID 28959698) is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCCCC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is DKCUNIGGJDGQPX-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-20(2,3)14-18(23)22-12-8-16(13-19(24)25)17(15-22)7-11-21-9-5-4-6-10-21/h16-17H,4-15H2,1-3H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 352.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).