4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid

C23H32FN3O6 — CID 67656757

IUPAC4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)C(=O)C1CC(C(=O)O)(C(=O)CNC(=O)OC(C)(C)C)NC1c1ccccc1F
InChIInChI=1S/C23H32FN3O6/c1-6-27(7-2)19(29)15-12-23(20(30)31,17(28)13-25-21(32)33-22(3,4)5)26-18(15)14-10-8-9-11-16(14)24/h8-11,15,18,26H,6-7,12-13H2,1-5H3,(H,25,32)(H,30,31)
InChIKeyCRMGHFUXBATJOS-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.26
Rot. Bonds8

About 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid

4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 67656757) has the molecular formula C23H32FN3O6 and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID67656757
Molecular FormulaC23H32FN3O6
Molecular Weight465.52 g/mol
Exact Mass465.23
IUPAC Name4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)C(=O)C1CC(C(=O)O)(C(=O)CNC(=O)OC(C)(C)C)NC1c1ccccc1F
InChIInChI=1S/C23H32FN3O6/c1-6-27(7-2)19(29)15-12-23(20(30)31,17(28)13-25-21(32)33-22(3,4)5)26-18(15)14-10-8-9-11-16(14)24/h8-11,15,18,26H,6-7,12-13H2,1-5H3,(H,25,32)(H,30,31)
InChIKeyCRMGHFUXBATJOS-UHFFFAOYSA-N
XLogP2.26
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(1S,2R)-2-(2-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 178194349
tert-butyl N-[2-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 84811886
tert-butyl N-[2-[[3-(2-fluorophenyl)cyclobutyl]amino]propyl]carbamate
CID 107248477
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[[2-(2-fluorophenyl)azetidin-2-yl]methyl]carbamate
CID 115059181
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
CID 70985003
tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate
CID 10595468
tert-butyl N-[2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
CID 13001867
tert-butyl N-[4-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 84815333

Frequently Asked Questions

What is the IUPAC name of 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 67656757) is 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid is CCN(CC)C(=O)C1CC(C(=O)O)(C(=O)CNC(=O)OC(C)(C)C)NC1c1ccccc1F.
What is the InChIKey of 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CRMGHFUXBATJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O6/c1-6-27(7-2)19(29)15-12-23(20(30)31,17(28)13-25-21(32)33-22(3,4)5)26-18(15)14-10-8-9-11-16(14)24/h8-11,15,18,26H,6-7,12-13H2,1-5H3,(H,25,32)(H,30,31).
What are the key properties of 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 465.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67656757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).