phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid

C17H22F3NO4 — CID 54754304

IUPACphenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCNCCC1(C(=O)Oc2ccccc2)CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO2.C2HF3O2/c1-16-12-11-15(9-5-6-10-15)14(17)18-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-4,7-8,16H,5-6,9-12H2,1H3;(H,6,7)
InChIKeyYKCGCNMAJMAJEP-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.40
Rot. Bonds5

About phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid

phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 54754304) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID54754304
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Namephenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCNCCC1(C(=O)Oc2ccccc2)CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO2.C2HF3O2/c1-16-12-11-15(9-5-6-10-15)14(17)18-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-4,7-8,16H,5-6,9-12H2,1H3;(H,6,7)
InChIKeyYKCGCNMAJMAJEP-UHFFFAOYSA-N
XLogP3.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 1-aminocyclopentane-1-carboxylate
CID 45089706
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CID 54111754
(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
CID 54203022
phenyl 4-(methylamino)butanoate
CID 54754121
anisole;2,2,2-trifluoroacetic acid
CID 66633105
2-(4-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 69301984
diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
CID 68743342
phenyl N-[1-(hydroxymethyl)cyclopentyl]carbamate
CID 62521229
phenyl N-(1-methylcyclodecyl)carbamate
CID 130359275
N-methyl-3-phenoxypropan-1-amine
CID 22067856
1-(aminomethyl)-N-(2-phenoxyethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119684516
phenyl 2-(1-hydroxycyclohexyl)acetate
CID 57448980

Frequently Asked Questions

What is the IUPAC name of phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 54754304) is phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid is CNCCC1(C(=O)Oc2ccccc2)CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YKCGCNMAJMAJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C2HF3O2/c1-16-12-11-15(9-5-6-10-15)14(17)18-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-4,7-8,16H,5-6,9-12H2,1H3;(H,6,7).
What are the key properties of phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 361.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54754304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).