(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C15H17F3N2O6 — CID 146013325

IUPAC(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O4.C2HF3O2/c14-10-6-11(12(16)17)15(7-10)13(18)19-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10-11H,6-8,14H2,(H,16,17);(H,6,7)/t10-,11-;/m0./s1
InChIKeyQOZQEUGHMPPGEW-ACMTZBLWSA-N
MW378.30 g/mol
LogP1.44
Rot. Bonds3

About (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146013325) has the molecular formula C15H17F3N2O6 and a molecular weight of 378.30 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146013325
Molecular FormulaC15H17F3N2O6
Molecular Weight378.30 g/mol
Exact Mass378.10
IUPAC Name(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O4.C2HF3O2/c14-10-6-11(12(16)17)15(7-10)13(18)19-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10-11H,6-8,14H2,(H,16,17);(H,6,7)/t10-,11-;/m0./s1
InChIKeyQOZQEUGHMPPGEW-ACMTZBLWSA-N
XLogP1.44
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (2S,4S)-4-amino-2-[[4-[(E)-2-[4-[[(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71461850
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146013325) is (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is N[C@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QOZQEUGHMPPGEW-ACMTZBLWSA-N. The full InChI is InChI=1S/C13H16N2O4.C2HF3O2/c14-10-6-11(12(16)17)15(7-10)13(18)19-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10-11H,6-8,14H2,(H,16,17);(H,6,7)/t10-,11-;/m0./s1.
What are the key properties of (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 378.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146013325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).