methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

C21H31FN2O4 — CID 25492881

IUPACmethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)N(CCO)C(C)C)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C21H31FN2O4/c1-6-21(20(27)28-5)13-17(19(26)24(11-12-25)14(2)3)18(23(21)4)15-7-9-16(22)10-8-15/h7-10,14,17-18,25H,6,11-13H2,1-5H3/t17-,18-,21-/m0/s1
InChIKeyQRJRDVFGIGHNQK-WFXMLNOXSA-N
MW394.49 g/mol
LogP2.37
Rot. Bonds7

About methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate (PubChem CID 25492881) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
PubChem CID25492881
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Namemethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)N(CCO)C(C)C)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C21H31FN2O4/c1-6-21(20(27)28-5)13-17(19(26)24(11-12-25)14(2)3)18(23(21)4)15-7-9-16(22)10-8-15/h7-10,14,17-18,25H,6,11-13H2,1-5H3/t17-,18-,21-/m0/s1
InChIKeyQRJRDVFGIGHNQK-WFXMLNOXSA-N
XLogP2.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
CID 42544161
(2R,4R,5S)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 133122497
(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56758591
methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate
CID 26403947
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56743546
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56759819
(2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56747307
(2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 133110647
N-ethyl-6-(4-fluorophenyl)-2-oxo-N,4-di(propan-2-yl)-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 123546608
(2R,3R)-N,N-diethyl-2-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 97457688
methyl 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-propan-2-ylamino]acetate
CID 78884778
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911741

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate (CID 25492881) is methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate is CC[C@@]1(C(=O)OC)C[C@H](C(=O)N(CCO)C(C)C)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is QRJRDVFGIGHNQK-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-6-21(20(27)28-5)13-17(19(26)24(11-12-25)14(2)3)18(23(21)4)15-7-9-16(22)10-8-15/h7-10,14,17-18,25H,6,11-13H2,1-5H3/t17-,18-,21-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25492881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).