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

C20H34N2O3 — CID 28959717

IUPAC2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C20H34N2O3/c23-19(24)14-17-9-13-22(20(25)16-6-2-3-7-16)15-18(17)8-12-21-10-4-1-5-11-21/h16-18H,1-15H2,(H,23,24)/t17-,18-/m0/s1
InChIKeyRCCVQDYUSZEIPL-ROUUACIJSA-N
MW350.50 g/mol
LogP2.99
Rot. Bonds6

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

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959717) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959717
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C20H34N2O3/c23-19(24)14-17-9-13-22(20(25)16-6-2-3-7-16)15-18(17)8-12-21-10-4-1-5-11-21/h16-18H,1-15H2,(H,23,24)/t17-,18-/m0/s1
InChIKeyRCCVQDYUSZEIPL-ROUUACIJSA-N
XLogP2.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.99
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-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (CID 28959717) is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is RCCVQDYUSZEIPL-ROUUACIJSA-N. The full InChI is InChI=1S/C20H34N2O3/c23-19(24)14-17-9-13-22(20(25)16-6-2-3-7-16)15-18(17)8-12-21-10-4-1-5-11-21/h16-18H,1-15H2,(H,23,24)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 350.50 g/mol, XLogP of 2.99, 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-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).