(3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride

C14H19ClFNO2 — CID 138628333

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C14H18FNO2.ClH/c1-9(2)16-7-12(13(8-16)14(17)18)10-3-5-11(15)6-4-10;/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18);1H/t12-,13+;/m0./s1
InChIKeyRLNMSPDVXHORFV-JHEYCYPBSA-N
MW287.76 g/mol
LogP2.76
Rot. Bonds3

About (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride

(3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 138628333) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID138628333
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C14H18FNO2.ClH/c1-9(2)16-7-12(13(8-16)14(17)18)10-3-5-11(15)6-4-10;/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18);1H/t12-,13+;/m0./s1
InChIKeyRLNMSPDVXHORFV-JHEYCYPBSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-3-(4-fluorophenyl)-4-methyl-1-propan-2-ylpyrrolidine
CID 58601309
(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 16674834
(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 70035367
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 67463353
(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237779
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid
CID 133115881
(3R,4R)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237648
(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235
(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70780583

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride (CID 138628333) is (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride is CC(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.Cl.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is RLNMSPDVXHORFV-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H18FNO2.ClH/c1-9(2)16-7-12(13(8-16)14(17)18)10-3-5-11(15)6-4-10;/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18);1H/t12-,13+;/m0./s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 287.76 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 138628333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).