[(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate

C20H24N2O2 — CID 97019431

IUPAC[(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate
SMILESC[C@@H](CC(=O)OC[C@H]1CCN(c2ccccc2)C1)c1ccncc1
InChIInChI=1S/C20H24N2O2/c1-16(18-7-10-21-11-8-18)13-20(23)24-15-17-9-12-22(14-17)19-5-3-2-4-6-19/h2-8,10-11,16-17H,9,12-15H2,1H3/t16-,17-/m0/s1
InChIKeyZNUKDJIGJOKJGA-IRXDYDNUSA-N
MW324.42 g/mol
LogP3.64
Rot. Bonds6

About [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate

[(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate (PubChem CID 97019431) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Name[(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate
PubChem CID97019431
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name[(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate
SMILESC[C@@H](CC(=O)OC[C@H]1CCN(c2ccccc2)C1)c1ccncc1
InChIInChI=1S/C20H24N2O2/c1-16(18-7-10-21-11-8-18)13-20(23)24-15-17-9-12-22(14-17)19-5-3-2-4-6-19/h2-8,10-11,16-17H,9,12-15H2,1H3/t16-,17-/m0/s1
InChIKeyZNUKDJIGJOKJGA-IRXDYDNUSA-N
XLogP3.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918309
(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146575
[(3R)-1-phenylpyrrolidin-3-yl]methyl 1,3-thiazole-4-carboxylate
CID 95635068
2-methyl-4-(1-pyridin-4-ylpiperidin-4-yl)butanamide
CID 140553160
[(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate
CID 95635064
[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]methanol
CID 129367724
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
N'-propan-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107650
[(3S)-1-phenylpyrrolidin-3-yl]methanol
CID 42258987
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate?
The IUPAC name of [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate (CID 97019431) is [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate.
What is the SMILES notation for [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate?
The canonical SMILES for [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate is C[C@@H](CC(=O)OC[C@H]1CCN(c2ccccc2)C1)c1ccncc1.
What is the InChIKey of [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate?
The InChIKey is ZNUKDJIGJOKJGA-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-16(18-7-10-21-11-8-18)13-20(23)24-15-17-9-12-22(14-17)19-5-3-2-4-6-19/h2-8,10-11,16-17H,9,12-15H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate?
[(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate has a molecular weight of 324.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 97019431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).