(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

C16H21ClN2O4 — CID 122120902

IUPAC(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)NCCOc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-11-8-19(9-14(11)16(21)22)10-15(20)18-6-7-23-13-4-2-12(17)3-5-13/h2-5,11,14H,6-10H2,1H3,(H,18,20)(H,21,22)/t11-,14-/m1/s1
InChIKeyFPVRYXRTXAVNAU-BXUZGUMPSA-N
MW340.81 g/mol
LogP1.49
Rot. Bonds7

About (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120902) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120902
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)NCCOc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-11-8-19(9-14(11)16(21)22)10-15(20)18-6-7-23-13-4-2-12(17)3-5-13/h2-5,11,14H,6-10H2,1H3,(H,18,20)(H,21,22)/t11-,14-/m1/s1
InChIKeyFPVRYXRTXAVNAU-BXUZGUMPSA-N
XLogP1.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide
CID 128987186
1-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908123
4-methyl-1-(2-phenoxyethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721310
N-[2-(4-chlorophenoxy)ethyl]-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 11929755
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 120663762
1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720544
1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63030488
N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 35885849
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-ethylacetamide
CID 30988005
2-[3-(methylamino)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 81493988
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120902) is (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(CC(=O)NCCOc2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FPVRYXRTXAVNAU-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-11-8-19(9-14(11)16(21)22)10-15(20)18-6-7-23-13-4-2-12(17)3-5-13/h2-5,11,14H,6-10H2,1H3,(H,18,20)(H,21,22)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).