(3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid

C20H28N2O3 — CID 72859365

IUPAC(3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCCC(=O)N1CCC(N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C20H28N2O3/c1-2-6-19(23)21-11-9-16(10-12-21)22-13-17(18(14-22)20(24)25)15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyRSINKWXYOGCQNL-ZWKOTPCHSA-N
MW344.46 g/mol
LogP2.58
Rot. Bonds5

About (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 72859365) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID72859365
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCCC(=O)N1CCC(N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C20H28N2O3/c1-2-6-19(23)21-11-9-16(10-12-21)22-13-17(18(14-22)20(24)25)15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyRSINKWXYOGCQNL-ZWKOTPCHSA-N
XLogP2.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166790395
1-(3-amino-4-phenylpiperidin-1-yl)butan-1-one
CID 165440593
(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 166790458
(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 162470985
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133110337
1-butanoyl-3-methylpiperidine-4-carboxylic acid
CID 20606403
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one
CID 54447693
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one
CID 141371316
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 110357762
(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 72939902

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid (CID 72859365) is (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid is CCCC(=O)N1CCC(N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is RSINKWXYOGCQNL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-6-19(23)21-11-9-16(10-12-21)22-13-17(18(14-22)20(24)25)15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72859365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).