methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate

C24H30ClN3O4 — CID 45251595

IUPACmethyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(=O)OC)cc2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O4/c1-31-12-11-26-23(29)22-13-21(16-28(22)15-18-5-9-20(25)10-6-18)27-14-17-3-7-19(8-4-17)24(30)32-2/h3-10,21-22,27H,11-16H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
InChIKeyHPZQAZZHQOLSPM-YADHBBJMSA-N
MW459.97 g/mol
LogP2.62
Rot. Bonds10

About methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate

methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate (PubChem CID 45251595) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
PubChem CID45251595
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Namemethyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(=O)OC)cc2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O4/c1-31-12-11-26-23(29)22-13-21(16-28(22)15-18-5-9-20(25)10-6-18)27-14-17-3-7-19(8-4-17)24(30)32-2/h3-10,21-22,27H,11-16H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
InChIKeyHPZQAZZHQOLSPM-YADHBBJMSA-N
XLogP2.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217
(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
CID 126465594
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
CID 91940276
methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45247115

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate (CID 45251595) is methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate is COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(=O)OC)cc2)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate?
The InChIKey is HPZQAZZHQOLSPM-YADHBBJMSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-31-12-11-26-23(29)22-13-21(16-28(22)15-18-5-9-20(25)10-6-18)27-14-17-3-7-19(8-4-17)24(30)32-2/h3-10,21-22,27H,11-16H2,1-2H3,(H,26,29)/t21-,22+/m1/s1.
What are the key properties of methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate?
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate has a molecular weight of 459.97 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate is sourced from PubChem (CID 45251595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).