2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid

C20H37N3O3 — CID 28959547

IUPAC2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(CC[C@H]1CC(=O)O)C(=O)NC2CCCCC2
InChIInChI=1S/C20H37N3O3/c1-3-22(4-2)12-10-17-15-23(13-11-16(17)14-19(24)25)20(26)21-18-8-6-5-7-9-18/h16-18H,3-15H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1
InChIKeyKLNSIWDISGWVFL-IRXDYDNUSA-N
MW367.50 g/mol
LogP0.40
Rot. Bonds8

About 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959547) has the molecular formula C20H37N3O3 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid
PubChem CID28959547
Molecular FormulaC20H37N3O3
Molecular Weight367.50 g/mol
Exact Mass367.28
IUPAC Name2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(CC[C@H]1CC(=O)O)C(=O)NC2CCCCC2
InChIInChI=1S/C20H37N3O3/c1-3-22(4-2)12-10-17-15-23(13-11-16(17)14-19(24)25)20(26)21-18-8-6-5-7-9-18/h16-18H,3-15H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1
InChIKeyKLNSIWDISGWVFL-IRXDYDNUSA-N
XLogP0.40
TPSA72.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity448

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid (CID 28959547) is 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid is CCN(CC)CC[C@H]1CN(CC[C@H]1CC(=O)O)C(=O)NC2CCCCC2.
What is the InChIKey of 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is KLNSIWDISGWVFL-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-3-22(4-2)12-10-17-15-23(13-11-16(17)14-19(24)25)20(26)21-18-8-6-5-7-9-18/h16-18H,3-15H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 367.50 g/mol, XLogP of 0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).