2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C16H21FN2O4 — CID 774384

IUPAC2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c1-10(2)9-23-16(22)19-8-13(20)7-14(19)15(21)18-12-5-3-11(17)4-6-12/h3-6,10,13-14,20H,7-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyFTQWYJFAPRUITF-KGLIPLIRSA-N
MW324.35 g/mol
LogP1.99
Rot. Bonds4

About 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 774384) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID774384
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c1-10(2)9-23-16(22)19-8-13(20)7-14(19)15(21)18-12-5-3-11(17)4-6-12/h3-6,10,13-14,20H,7-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyFTQWYJFAPRUITF-KGLIPLIRSA-N
XLogP1.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (2S,4R)-2-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1233021
2-methylpropyl 2-[[4-(1-adamantyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 3761596
2-methylpropyl (2R,4R)-2-[(2,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 40592800
2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 40830383
2-methylpropyl (2S,4R)-2-(cyclooctylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 126005957
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 174878738
2-methylpropyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126339316
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59902809
N-ethoxy-1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 154857645
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405707

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 774384) is 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is FTQWYJFAPRUITF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-10(2)9-23-16(22)19-8-13(20)7-14(19)15(21)18-12-5-3-11(17)4-6-12/h3-6,10,13-14,20H,7-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 774384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).