2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid

C21H31N3O4 — CID 162643966

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O4/c1-2-28-21-17(20(27)22-16-8-4-3-5-9-16)10-11-18(23-21)24-12-6-7-15(14-24)13-19(25)26/h10-11,15-16H,2-9,12-14H2,1H3,(H,22,27)(H,25,26)/t15-/m0/s1
InChIKeyCSIWCFMGNWMAJQ-HNNXBMFYSA-N
MW389.50 g/mol
LogP3.23
Rot. Bonds7

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162643966) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162643966
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O4/c1-2-28-21-17(20(27)22-16-8-4-3-5-9-16)10-11-18(23-21)24-12-6-7-15(14-24)13-19(25)26/h10-11,15-16H,2-9,12-14H2,1H3,(H,22,27)(H,25,26)/t15-/m0/s1
InChIKeyCSIWCFMGNWMAJQ-HNNXBMFYSA-N
XLogP3.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162643966) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid is CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is CSIWCFMGNWMAJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-28-21-17(20(27)22-16-8-4-3-5-9-16)10-11-18(23-21)24-12-6-7-15(14-24)13-19(25)26/h10-11,15-16H,2-9,12-14H2,1H3,(H,22,27)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 389.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-ethoxy-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162643966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).