benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate

C19H19ClFN3O3 — CID 146100643

IUPACbenzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NNc1c(F)cccc1Cl)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H19ClFN3O3/c20-15-7-4-8-16(21)17(15)22-23-18(25)14-9-10-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-8,14,22H,9-12H2,(H,23,25)
InChIKeyXKFQNGMDOICWDX-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.58
Rot. Bonds5

About benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate

benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 146100643) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID146100643
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Namebenzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NNc1c(F)cccc1Cl)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H19ClFN3O3/c20-15-7-4-8-16(21)17(15)22-23-18(25)14-9-10-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-8,14,22H,9-12H2,(H,23,25)
InChIKeyXKFQNGMDOICWDX-UHFFFAOYSA-N
XLogP3.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate 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

benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-[(3-amino-2-hydroxy-3-oxopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 154865844
benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146100634
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
CID 3416715
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate (CID 146100643) is benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate is O=C(NNc1c(F)cccc1Cl)C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XKFQNGMDOICWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c20-15-7-4-8-16(21)17(15)22-23-18(25)14-9-10-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-8,14,22H,9-12H2,(H,23,25).
What are the key properties of benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 391.83 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146100643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).