2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid

C21H32N2O3 — CID 28960092

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C21H32N2O3/c1-21(2,3)20(26)23-13-11-16(14-19(24)25)17(15-23)10-12-22(4)18-8-6-5-7-9-18/h5-9,16-17H,10-15H2,1-4H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyAOJRCWXUJKMSLC-IRXDYDNUSA-N
MW360.50 g/mol
LogP3.50
Rot. Bonds6

About 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 28960092) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID28960092
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C21H32N2O3/c1-21(2,3)20(26)23-13-11-16(14-19(24)25)17(15-23)10-12-22(4)18-8-6-5-7-9-18/h5-9,16-17H,10-15H2,1-4H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyAOJRCWXUJKMSLC-IRXDYDNUSA-N
XLogP3.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.50
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-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (CID 28960092) is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is CN(CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is AOJRCWXUJKMSLC-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-21(2,3)20(26)23-13-11-16(14-19(24)25)17(15-23)10-12-22(4)18-8-6-5-7-9-18/h5-9,16-17H,10-15H2,1-4H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 360.50 g/mol, XLogP of 3.50, 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-(2,2-dimethylpropanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).