3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid

C19H23N3O3 — CID 167959356

IUPAC3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid
SMILESN#CC1CN(C(=O)N2CCC(C(CC(=O)O)c3ccccc3)CC2)C1
InChIInChI=1S/C19H23N3O3/c20-11-14-12-22(13-14)19(25)21-8-6-16(7-9-21)17(10-18(23)24)15-4-2-1-3-5-15/h1-5,14,16-17H,6-10,12-13H2,(H,23,24)
InChIKeyNWEXMKMOWHFVEK-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.53
Rot. Bonds4

About 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid

3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid (PubChem CID 167959356) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid
PubChem CID167959356
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid
SMILESN#CC1CN(C(=O)N2CCC(C(CC(=O)O)c3ccccc3)CC2)C1
InChIInChI=1S/C19H23N3O3/c20-11-14-12-22(13-14)19(25)21-8-6-16(7-9-21)17(10-18(23)24)15-4-2-1-3-5-15/h1-5,14,16-17H,6-10,12-13H2,(H,23,24)
InChIKeyNWEXMKMOWHFVEK-UHFFFAOYSA-N
XLogP2.53
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid (CID 167959356) is 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid is N#CC1CN(C(=O)N2CCC(C(CC(=O)O)c3ccccc3)CC2)C1.
What is the InChIKey of 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid?
The InChIKey is NWEXMKMOWHFVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c20-11-14-12-22(13-14)19(25)21-8-6-16(7-9-21)17(10-18(23)24)15-4-2-1-3-5-15/h1-5,14,16-17H,6-10,12-13H2,(H,23,24).
What are the key properties of 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid?
3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 167959356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).