(3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C25H31N3O3 — CID 91911422

IUPAC(3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C25H31N3O3/c29-24(26-21-11-13-27(14-12-21)15-19-7-3-1-4-8-19)22-17-28(18-23(22)25(30)31)16-20-9-5-2-6-10-20/h1-10,21-23H,11-18H2,(H,26,29)(H,30,31)/t22-,23+/m0/s1
InChIKeyQVAPOUCMXQZVMT-XZOQPEGZSA-N
MW421.54 g/mol
LogP2.60
Rot. Bonds7

About (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 91911422) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID91911422
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C25H31N3O3/c29-24(26-21-11-13-27(14-12-21)15-19-7-3-1-4-8-19)22-17-28(18-23(22)25(30)31)16-20-9-5-2-6-10-20/h1-10,21-23H,11-18H2,(H,26,29)(H,30,31)/t22-,23+/m0/s1
InChIKeyQVAPOUCMXQZVMT-XZOQPEGZSA-N
XLogP2.60
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 91911422) is (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid is O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QVAPOUCMXQZVMT-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-24(26-21-11-13-27(14-12-21)15-19-7-3-1-4-8-19)22-17-28(18-23(22)25(30)31)16-20-9-5-2-6-10-20/h1-10,21-23H,11-18H2,(H,26,29)(H,30,31)/t22-,23+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91911422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).