(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C18H24FNO4 — CID 67058398

IUPAC(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)CC[C@@H](CF)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24FNO4/c1-17(2,3)18(15(21)22)10-9-14(11-19)20(18)16(23)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-,18+/m0/s1
InChIKeyVWEWTJZJKRJISW-KBXCAEBGSA-N
MW337.39 g/mol
LogP3.63
Rot. Bonds4

About (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 67058398) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID67058398
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)CC[C@@H](CF)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24FNO4/c1-17(2,3)18(15(21)22)10-9-14(11-19)20(18)16(23)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-,18+/m0/s1
InChIKeyVWEWTJZJKRJISW-KBXCAEBGSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 131865074
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
benzyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90319910
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 87084643
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 67058398) is (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC(C)(C)[C@]1(C(=O)O)CC[C@@H](CF)N1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is VWEWTJZJKRJISW-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-17(2,3)18(15(21)22)10-9-14(11-19)20(18)16(23)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-,18+/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67058398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).