2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid

C17H22ClN3O5 — CID 120531964

IUPAC2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
SMILESCC(C)NC(=O)N1CCC[C@H]1C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H22ClN3O5/c1-10(2)19-17(25)21-7-3-4-13(21)16(24)20-11-5-6-14(12(18)8-11)26-9-15(22)23/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,19,25)(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeyLLQCGTYWBBJGLB-ZDUSSCGKSA-N
MW383.83 g/mol
LogP2.32
Rot. Bonds6

About 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid

2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid (PubChem CID 120531964) has the molecular formula C17H22ClN3O5 and a molecular weight of 383.83 g/mol. Its IUPAC name is 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
PubChem CID120531964
Molecular FormulaC17H22ClN3O5
Molecular Weight383.83 g/mol
Exact Mass383.12
IUPAC Name2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
SMILESCC(C)NC(=O)N1CCC[C@H]1C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H22ClN3O5/c1-10(2)19-17(25)21-7-3-4-13(21)16(24)20-11-5-6-14(12(18)8-11)26-9-15(22)23/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,19,25)(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeyLLQCGTYWBBJGLB-ZDUSSCGKSA-N
XLogP2.32
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid with MolForge

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Related Compounds

N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55874024
(2S)-N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidine-2-carboxamide
CID 131937126
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
(2S)-1-N-propan-2-yl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 122137912
2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 5188630
(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468769
2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid
CID 120531954
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 120522342
(3S)-3-N-(3,4-dichlorophenyl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 51941064

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid (CID 120531964) is 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid is CC(C)NC(=O)N1CCC[C@H]1C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid?
The InChIKey is LLQCGTYWBBJGLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClN3O5/c1-10(2)19-17(25)21-7-3-4-13(21)16(24)20-11-5-6-14(12(18)8-11)26-9-15(22)23/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,19,25)(H,20,24)(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid?
2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid has a molecular weight of 383.83 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 120531964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).