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

C13H21NO3 — CID 11912074

IUPAC2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)O
InChIInChI=1S/C13H21NO3/c1-2-9-8-14(13(17)10-3-4-10)6-5-11(9)7-12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyXTTHYHFDUDRJDN-ONGXEEELSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds4

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

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid (PubChem CID 11912074) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid
PubChem CID11912074
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)O
InChIInChI=1S/C13H21NO3/c1-2-9-8-14(13(17)10-3-4-10)6-5-11(9)7-12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyXTTHYHFDUDRJDN-ONGXEEELSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
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-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid (CID 11912074) is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid is CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid?
The InChIKey is XTTHYHFDUDRJDN-ONGXEEELSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-9-8-14(13(17)10-3-4-10)6-5-11(9)7-12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9-,11-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid has a molecular weight of 239.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 11912074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).