2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid

C14H25NO3 — CID 11912379

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)O
InChIInChI=1S/C14H25NO3/c1-5-10-9-15(13(18)14(2,3)4)7-6-11(10)8-12(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11-/m0/s1
InChIKeySFHXCPHAIRXKDN-QWRGUYRKSA-N
MW255.36 g/mol
LogP2.38
Rot. Bonds3

About 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid (PubChem CID 11912379) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid
PubChem CID11912379
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)O
InChIInChI=1S/C14H25NO3/c1-5-10-9-15(13(18)14(2,3)4)7-6-11(10)8-12(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11-/m0/s1
InChIKeySFHXCPHAIRXKDN-QWRGUYRKSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid (CID 11912379) is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid is CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid?
The InChIKey is SFHXCPHAIRXKDN-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-10-9-15(13(18)14(2,3)4)7-6-11(10)8-12(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid has a molecular weight of 255.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 11912379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).