3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

C19H28ClN3O3 — CID 122120321

IUPAC3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CC(=O)NCC(c1ccccc1Cl)N1CCCC1)C(=O)O
InChIInChI=1S/C19H28ClN3O3/c1-14(19(25)26)12-22(2)13-18(24)21-11-17(23-9-5-6-10-23)15-7-3-4-8-16(15)20/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyPCXKFKRYLXFNOG-UHFFFAOYSA-N
MW381.90 g/mol
LogP2.25
Rot. Bonds9

About 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122120321) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
PubChem CID122120321
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CC(=O)NCC(c1ccccc1Cl)N1CCCC1)C(=O)O
InChIInChI=1S/C19H28ClN3O3/c1-14(19(25)26)12-22(2)13-18(24)21-11-17(23-9-5-6-10-23)15-7-3-4-8-16(15)20/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyPCXKFKRYLXFNOG-UHFFFAOYSA-N
XLogP2.25
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 55445553
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984684
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-[4-(3-methylbutyl)piperazin-1-yl]acetamide
CID 55738308
3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120214
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-naphthalen-1-ylacetamide
CID 35043919
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-thiophen-3-ylpropanamide
CID 46446817
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 35043345
methyl N-[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 112504723
N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
CID 35043945
2-amino-N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]acetamide;dihydrochloride
CID 119849627
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-4-fluorobenzamide
CID 35043367
N-[(2R)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 37050457

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (CID 122120321) is 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)CC(=O)NCC(c1ccccc1Cl)N1CCCC1)C(=O)O.
What is the InChIKey of 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is PCXKFKRYLXFNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-14(19(25)26)12-22(2)13-18(24)21-11-17(23-9-5-6-10-23)15-7-3-4-8-16(15)20/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 381.90 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122120321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).