benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate

C20H20ClFN2O3 — CID 146100634

IUPACbenzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OCc2ccccc2)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C20H20ClFN2O3/c1-23(18-8-7-16(21)11-17(18)22)19(25)15-9-10-24(12-15)20(26)27-13-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12-13H2,1H3
InChIKeyDNDUASRUJDDRGK-UHFFFAOYSA-N
MW390.84 g/mol
LogP4.10
Rot. Bonds4

About benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate

benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 146100634) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID146100634
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Namebenzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OCc2ccccc2)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C20H20ClFN2O3/c1-23(18-8-7-16(21)11-17(18)22)19(25)15-9-10-24(12-15)20(26)27-13-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12-13H2,1H3
InChIKeyDNDUASRUJDDRGK-UHFFFAOYSA-N
XLogP4.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoyl-N-(4-chloro-2-fluorophenyl)-N-methylpyrrolidine-3-carboxamide
CID 166250406
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide
CID 158916469
benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate
CID 146100643
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129453633
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 146100634) is benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate is CN(C(=O)C1CCN(C(=O)OCc2ccccc2)C1)c1ccc(Cl)cc1F.
What is the InChIKey of benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DNDUASRUJDDRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-23(18-8-7-16(21)11-17(18)22)19(25)15-9-10-24(12-15)20(26)27-13-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12-13H2,1H3.
What are the key properties of benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 390.84 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146100634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).