(2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid

C23H18F17NO4 — CID 11136228

IUPAC(2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H18F17NO4/c24-16(25,8-7-11-3-5-12(6-4-11)10-45-15(44)41-9-1-2-13(41)14(42)43)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h3-6,13H,1-2,7-10H2,(H,42,43)/t13-/m0/s1
InChIKeyHMORNZROPGABBW-ZDUSSCGKSA-N
MW695.37 g/mol
LogP7.81
Rot. Bonds12

About (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11136228) has the molecular formula C23H18F17NO4 and a molecular weight of 695.37 g/mol. Its IUPAC name is (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11136228
Molecular FormulaC23H18F17NO4
Molecular Weight695.37 g/mol
Exact Mass695.10
IUPAC Name(2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H18F17NO4/c24-16(25,8-7-11-3-5-12(6-4-11)10-45-15(44)41-9-1-2-13(41)14(42)43)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h3-6,13H,1-2,7-10H2,(H,42,43)/t13-/m0/s1
InChIKeyHMORNZROPGABBW-ZDUSSCGKSA-N
XLogP7.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.37
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 91318205
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid (CID 11136228) is (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HMORNZROPGABBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F17NO4/c24-16(25,8-7-11-3-5-12(6-4-11)10-45-15(44)41-9-1-2-13(41)14(42)43)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h3-6,13H,1-2,7-10H2,(H,42,43)/t13-/m0/s1.
What are the key properties of (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 695.37 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11136228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).