tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate

C24H29FN2O4 — CID 69157010

IUPACtert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29FN2O4/c1-24(2,3)31-23(29)27-20(13-14-21(27)22(28)26-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25/h5-12,20-21H,13-15H2,1-4H3,(H,26,28)
InChIKeyZCKKPWFBDGMHPL-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 69157010) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID69157010
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29FN2O4/c1-24(2,3)31-23(29)27-20(13-14-21(27)22(28)26-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25/h5-12,20-21H,13-15H2,1-4H3,(H,26,28)
InChIKeyZCKKPWFBDGMHPL-UHFFFAOYSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)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

disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol
CID 159187501
1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid
CID 90733784
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59468906
tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 59468939
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
CID 90830067
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate
CID 143436922
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
tert-butyl 3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 130247405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate (CID 69157010) is tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate is CNC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is ZCKKPWFBDGMHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-24(2,3)31-23(29)27-20(13-14-21(27)22(28)26-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25/h5-12,20-21H,13-15H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69157010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).