(1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid

C18H23FNO6+ — CID 89487014

IUPAC(1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[N@@+]1(C(=O)OCc2ccccc2)C[C@@H](F)C[C@H]1C(=O)O
InChIInChI=1S/C18H22FNO6/c1-18(2,3)26-17(24)20(10-13(19)9-14(20)15(21)22)16(23)25-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/p+1/t13-,14-,20-/m0/s1
InChIKeyWJJRIUKRVXWSMU-YRVVQQKDSA-O
MW368.38 g/mol
LogP3.27
Rot. Bonds3

About (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid

(1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 89487014) has the molecular formula C18H23FNO6+ and a molecular weight of 368.38 g/mol. Its IUPAC name is (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID89487014
Molecular FormulaC18H23FNO6+
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name(1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[N@@+]1(C(=O)OCc2ccccc2)C[C@@H](F)C[C@H]1C(=O)O
InChIInChI=1S/C18H22FNO6/c1-18(2,3)26-17(24)20(10-13(19)9-14(20)15(21)22)16(23)25-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/p+1/t13-,14-,20-/m0/s1
InChIKeyWJJRIUKRVXWSMU-YRVVQQKDSA-O
XLogP3.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
(S)-benzyl 2-((S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 14046926
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
1-Carbobenzoxy-2-piperidinecarboxylic Acid
CID 4431026
Z-D-Prolinol
CID 5314177
Boc-Lys(Z)-OH
CID 2724765
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid (CID 89487014) is (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid is CC(C)(C)OC(=O)[N@@+]1(C(=O)OCc2ccccc2)C[C@@H](F)C[C@H]1C(=O)O.
What is the InChIKey of (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is WJJRIUKRVXWSMU-YRVVQQKDSA-O. The full InChI is InChI=1S/C18H22FNO6/c1-18(2,3)26-17(24)20(10-13(19)9-14(20)15(21)22)16(23)25-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/p+1/t13-,14-,20-/m0/s1.
What are the key properties of (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
(1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 89487014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).