methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate

C17H23ClN2O4 — CID 72914454

IUPACmethyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCCOCC1CCN(C(=O)Nc2ccc(C(=O)OC)cc2Cl)C1
InChIInChI=1S/C17H23ClN2O4/c1-3-8-24-11-12-6-7-20(10-12)17(22)19-15-5-4-13(9-14(15)18)16(21)23-2/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,19,22)
InChIKeyHPYLTZLOILIMKP-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.41
Rot. Bonds6

About methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate

methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 72914454) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID72914454
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Namemethyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCCOCC1CCN(C(=O)Nc2ccc(C(=O)OC)cc2Cl)C1
InChIInChI=1S/C17H23ClN2O4/c1-3-8-24-11-12-6-7-20(10-12)17(22)19-15-5-4-13(9-14(15)18)16(21)23-2/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,19,22)
InChIKeyHPYLTZLOILIMKP-UHFFFAOYSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
methyl 3-methyl-4-[[(3R)-3-propoxypiperidine-1-carbonyl]amino]benzoate
CID 95198757
methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 72889185
3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679494
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597823
methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate
CID 125172606
2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid
CID 107809245
(3R)-N-(furan-3-ylmethyl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
CID 126449674
N-(2-chloro-5-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443203
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79610817
(3S)-N-(2,4-dimethoxyphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 125130524
N-(2-chlorophenyl)-4-(ethylaminomethyl)piperidine-1-carboxamide
CID 80552313

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate (CID 72914454) is methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate is CCCOCC1CCN(C(=O)Nc2ccc(C(=O)OC)cc2Cl)C1.
What is the InChIKey of methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is HPYLTZLOILIMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-8-24-11-12-6-7-20(10-12)17(22)19-15-5-4-13(9-14(15)18)16(21)23-2/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 354.83 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 72914454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).