(3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

C19H24F2N2O3 — CID 155957465

IUPAC(3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CC2CCNCCC2(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C19H24F2N2O3/c20-19(21)7-9-22-8-6-14(19)10-17(24)23-11-15(16(12-23)18(25)26)13-4-2-1-3-5-13/h1-5,14-16,22H,6-12H2,(H,25,26)/t14?,15-,16+/m0/s1
InChIKeyJRNGJRNFPKSROB-MERJSTESSA-N
MW366.41 g/mol
LogP2.34
Rot. Bonds4

About (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 155957465) has the molecular formula C19H24F2N2O3 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID155957465
Molecular FormulaC19H24F2N2O3
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CC2CCNCCC2(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C19H24F2N2O3/c20-19(21)7-9-22-8-6-14(19)10-17(24)23-11-15(16(12-23)18(25)26)13-4-2-1-3-5-13/h1-5,14-16,22H,6-12H2,(H,25,26)/t14?,15-,16+/m0/s1
InChIKeyJRNGJRNFPKSROB-MERJSTESSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid
CID 70707609
(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167804813
(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 70706253
(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757310
4-methyl-1-(2-piperidin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63719518
(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70736183
(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166299598
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 155957465) is (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CC2CCNCCC2(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is JRNGJRNFPKSROB-MERJSTESSA-N. The full InChI is InChI=1S/C19H24F2N2O3/c20-19(21)7-9-22-8-6-14(19)10-17(24)23-11-15(16(12-23)18(25)26)13-4-2-1-3-5-13/h1-5,14-16,22H,6-12H2,(H,25,26)/t14?,15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155957465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).