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

C25H37N3O3 — CID 25313104

IUPAC2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H37N3O3/c29-24(30)18-21-11-13-28(25(31)20-6-4-5-7-20)19-22(21)10-12-26-14-16-27(17-15-26)23-8-2-1-3-9-23/h1-3,8-9,20-22H,4-7,10-19H2,(H,29,30)/t21-,22-/m0/s1
InChIKeyRVOGWYWTHZTIET-VXKWHMMOSA-N
MW427.59 g/mol
LogP3.33
Rot. Bonds7

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

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313104) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID25313104
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H37N3O3/c29-24(30)18-21-11-13-28(25(31)20-6-4-5-7-20)19-22(21)10-12-26-14-16-27(17-15-26)23-8-2-1-3-9-23/h1-3,8-9,20-22H,4-7,10-19H2,(H,29,30)/t21-,22-/m0/s1
InChIKeyRVOGWYWTHZTIET-VXKWHMMOSA-N
XLogP3.33
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 25313104) is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is RVOGWYWTHZTIET-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H37N3O3/c29-24(30)18-21-11-13-28(25(31)20-6-4-5-7-20)19-22(21)10-12-26-14-16-27(17-15-26)23-8-2-1-3-9-23/h1-3,8-9,20-22H,4-7,10-19H2,(H,29,30)/t21-,22-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 427.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).