1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C20H28ClFN2O3 — CID 119909049

IUPAC1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H27FN2O3.ClH/c21-16-10-8-15(9-11-16)13-23(17-5-2-1-3-6-17)19(24)14-22-12-4-7-18(22)20(25)26;/h8-11,17-18H,1-7,12-14H2,(H,25,26);1H
InChIKeyXWIRBGOTUOFAHE-UHFFFAOYSA-N
MW398.91 g/mol
LogP3.46
Rot. Bonds6

About 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909049) has the molecular formula C20H28ClFN2O3 and a molecular weight of 398.91 g/mol. Its IUPAC name is 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909049
Molecular FormulaC20H28ClFN2O3
Molecular Weight398.91 g/mol
Exact Mass398.18
IUPAC Name1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H27FN2O3.ClH/c21-16-10-8-15(9-11-16)13-23(17-5-2-1-3-6-17)19(24)14-22-12-4-7-18(22)20(25)26;/h8-11,17-18H,1-7,12-14H2,(H,25,26);1H
InChIKeyXWIRBGOTUOFAHE-UHFFFAOYSA-N
XLogP3.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 55471178
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 134032079
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)acetamide
CID 56539756
(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
(2S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 95289187
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(methylamino)acetamide
CID 119688726
(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914065
N-cyclopropyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 78813598
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 134051350
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
CID 64564533
2-(benzenesulfonyl)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 112795625

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909049) is 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is XWIRBGOTUOFAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3.ClH/c21-16-10-8-15(9-11-16)13-23(17-5-2-1-3-6-17)19(24)14-22-12-4-7-18(22)20(25)26;/h8-11,17-18H,1-7,12-14H2,(H,25,26);1H.
What are the key properties of 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 398.91 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).