methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

C21H29FN2O3 — CID 25375376

IUPACmethyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCC2CCCCC2)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C21H29FN2O3/c1-24-18(21(26)27-2)12-16(19(24)15-10-6-7-11-17(15)22)20(25)23-13-14-8-4-3-5-9-14/h6-7,10-11,14,16,18-19H,3-5,8-9,12-13H2,1-2H3,(H,23,25)/t16-,18-,19-/m0/s1
InChIKeyBTDDRSHYGPMPJZ-WDSOQIARSA-N
MW376.47 g/mol
LogP3.06
Rot. Bonds5

About methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate (PubChem CID 25375376) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
PubChem CID25375376
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Namemethyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCC2CCCCC2)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C21H29FN2O3/c1-24-18(21(26)27-2)12-16(19(24)15-10-6-7-11-17(15)22)20(25)23-13-14-8-4-3-5-9-14/h6-7,10-11,14,16,18-19H,3-5,8-9,12-13H2,1-2H3,(H,23,25)/t16-,18-,19-/m0/s1
InChIKeyBTDDRSHYGPMPJZ-WDSOQIARSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R,5S)-4-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 133116264
methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 25454006
methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 42528177
methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
CID 25289201
trans-(1R,2R)-N-(cyclobutylmethyl)-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide
CID 97076598
methyl 2-(2-fluorophenyl)cyclohexane-1-carboxylate
CID 82243393
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 46211710
N-(cyclohexylmethyl)-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147751
methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56807396
N-(cyclohexylmethyl)-3-(2-fluorophenyl)propanamide
CID 95899940
cis-(1S,2R)-N-(cyclobutylmethyl)-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 97076783
(2R,3R)-2-(2-fluorophenyl)-1-(2-methoxyethyl)-6-oxo-N-propan-2-ylpiperidine-3-carboxamide
CID 110086982

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate (CID 25375376) is methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCC2CCCCC2)[C@H](c2ccccc2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is BTDDRSHYGPMPJZ-WDSOQIARSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-24-18(21(26)27-2)12-16(19(24)15-10-6-7-11-17(15)22)20(25)23-13-14-8-4-3-5-9-14/h6-7,10-11,14,16,18-19H,3-5,8-9,12-13H2,1-2H3,(H,23,25)/t16-,18-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 376.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25375376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).