benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C17H22F3N3O4 — CID 159381480

IUPACbenzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)C1CCN(C(=O)OCc2ccccc2)C[C@H]1C
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-11-9-18(8-7-13(11)14(16)17)15(19)20-10-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,11,13H,7-10H2,1H3,(H3,16,17);(H,6,7)/t11-,13?;/m1./s1
InChIKeyLJWQOLBSCHQETF-ZRMPQGGQSA-N
MW389.37 g/mol
LogP2.85
Rot. Bonds3

About benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 159381480) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID159381480
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Namebenzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)C1CCN(C(=O)OCc2ccccc2)C[C@H]1C
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-11-9-18(8-7-13(11)14(16)17)15(19)20-10-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,11,13H,7-10H2,1H3,(H3,16,17);(H,6,7)/t11-,13?;/m1./s1
InChIKeyLJWQOLBSCHQETF-ZRMPQGGQSA-N
XLogP2.85
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
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CID 173210055
benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 14987150
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
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CID 54127697
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 159381480) is benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)C1CCN(C(=O)OCc2ccccc2)C[C@H]1C.
What is the InChIKey of benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is LJWQOLBSCHQETF-ZRMPQGGQSA-N. The full InChI is InChI=1S/C15H21N3O2.C2HF3O2/c1-11-9-18(8-7-13(11)14(16)17)15(19)20-10-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,11,13H,7-10H2,1H3,(H3,16,17);(H,6,7)/t11-,13?;/m1./s1.
What are the key properties of benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 389.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159381480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).