(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C17H24ClFN2O4 — CID 119914065

IUPAC(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(CCCOc1ccc(F)cc1)C(=O)CN1CCC[C@@H]1C(=O)O.Cl
InChIInChI=1S/C17H23FN2O4.ClH/c1-19(9-3-11-24-14-7-5-13(18)6-8-14)16(21)12-20-10-2-4-15(20)17(22)23;/h5-8,15H,2-4,9-12H2,1H3,(H,22,23);1H/t15-;/m1./s1
InChIKeyCZMDNJUFPOWCGP-XFULWGLBSA-N
MW374.84 g/mol
LogP2.02
Rot. Bonds8

About (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119914065) has the molecular formula C17H24ClFN2O4 and a molecular weight of 374.84 g/mol. Its IUPAC name is (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119914065
Molecular FormulaC17H24ClFN2O4
Molecular Weight374.84 g/mol
Exact Mass374.14
IUPAC Name(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(CCCOc1ccc(F)cc1)C(=O)CN1CCC[C@@H]1C(=O)O.Cl
InChIInChI=1S/C17H23FN2O4.ClH/c1-19(9-3-11-24-14-7-5-13(18)6-8-14)16(21)12-20-10-2-4-15(20)17(22)23;/h5-8,15H,2-4,9-12H2,1H3,(H,22,23);1H/t15-;/m1./s1
InChIKeyCZMDNJUFPOWCGP-XFULWGLBSA-N
XLogP2.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909016
(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689630
(2S)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689638
1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903953
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 54592497
1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909049
2-(4-hydroxypiperidin-1-yl)-N-methyl-N-(3-phenoxypropyl)acetamide
CID 60501458
4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024983
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
trans-(1S,2S)-2-amino-N-[3-(4-fluorophenoxy)propyl]-N-methylcyclopentane-1-carboxamide
CID 99849846
1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750844

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119914065) is (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is CN(CCCOc1ccc(F)cc1)C(=O)CN1CCC[C@@H]1C(=O)O.Cl.
What is the InChIKey of (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is CZMDNJUFPOWCGP-XFULWGLBSA-N. The full InChI is InChI=1S/C17H23FN2O4.ClH/c1-19(9-3-11-24-14-7-5-13(18)6-8-14)16(21)12-20-10-2-4-15(20)17(22)23;/h5-8,15H,2-4,9-12H2,1H3,(H,22,23);1H/t15-;/m1./s1.
What are the key properties of (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 374.84 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119914065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).