benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 25058871

IUPACbenzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-3-14(2)17(20)18(22)21-12-8-7-11-16(21)19(23)24-13-15-9-5-4-6-10-15;3-2(4,5)1(6)7/h4-6,9-10,14,16-17H,3,7-8,11-13,20H2,1-2H3;(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyGTADQUMYMMNZQU-BDURURIASA-N
MW446.47 g/mol
LogP3.12
Rot. Bonds6

About benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid

benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25058871) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID25058871
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Namebenzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-3-14(2)17(20)18(22)21-12-8-7-11-16(21)19(23)24-13-15-9-5-4-6-10-15;3-2(4,5)1(6)7/h4-6,9-10,14,16-17H,3,7-8,11-13,20H2,1-2H3;(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyGTADQUMYMMNZQU-BDURURIASA-N
XLogP3.12
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 176640762
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131715717
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726741
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 25058871) is benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H](N)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GTADQUMYMMNZQU-BDURURIASA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-3-14(2)17(20)18(22)21-12-8-7-11-16(21)19(23)24-13-15-9-5-4-6-10-15;3-2(4,5)1(6)7/h4-6,9-10,14,16-17H,3,7-8,11-13,20H2,1-2H3;(H,6,7)/t14-,16-,17-;/m0./s1.
What are the key properties of benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25058871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).