(3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid

C19H26N2O3 — CID 70743121

IUPAC(3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H26N2O3/c22-18(9-12-20-10-5-2-6-11-20)21-13-16(17(14-21)19(23)24)15-7-3-1-4-8-15/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyVXFCMBRTFUGHPI-DLBZAZTESA-N
MW330.43 g/mol
LogP2.19
Rot. Bonds5

About (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70743121) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID70743121
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H26N2O3/c22-18(9-12-20-10-5-2-6-11-20)21-13-16(17(14-21)19(23)24)15-7-3-1-4-8-15/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyVXFCMBRTFUGHPI-DLBZAZTESA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid (CID 70743121) is (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCN2CCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VXFCMBRTFUGHPI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26N2O3/c22-18(9-12-20-10-5-2-6-11-20)21-13-16(17(14-21)19(23)24)15-7-3-1-4-8-15/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70743121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).