(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid

C21H28N2O4 — CID 10156136

IUPAC(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
SMILESCOc1ccc(C2(C#N)CCN([C@@H](C)C(=O)O)CC2)cc1OC1CCCC1
InChIInChI=1S/C21H28N2O4/c1-15(20(24)25)23-11-9-21(14-22,10-12-23)16-7-8-18(26-2)19(13-16)27-17-5-3-4-6-17/h7-8,13,15,17H,3-6,9-12H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyNNBXOLZFXXYXCR-HNNXBMFYSA-N
MW372.47 g/mol
LogP3.35
Rot. Bonds6

About (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid

(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid (PubChem CID 10156136) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
PubChem CID10156136
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
SMILESCOc1ccc(C2(C#N)CCN([C@@H](C)C(=O)O)CC2)cc1OC1CCCC1
InChIInChI=1S/C21H28N2O4/c1-15(20(24)25)23-11-9-21(14-22,10-12-23)16-7-8-18(26-2)19(13-16)27-17-5-3-4-6-17/h7-8,13,15,17H,3-6,9-12H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyNNBXOLZFXXYXCR-HNNXBMFYSA-N
XLogP3.35
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid (CID 10156136) is (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid is COc1ccc(C2(C#N)CCN([C@@H](C)C(=O)O)CC2)cc1OC1CCCC1.
What is the InChIKey of (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid?
The InChIKey is NNBXOLZFXXYXCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15(20(24)25)23-11-9-21(14-22,10-12-23)16-7-8-18(26-2)19(13-16)27-17-5-3-4-6-17/h7-8,13,15,17H,3-6,9-12H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid?
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid has a molecular weight of 372.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 10156136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).