[[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate

C15H18F3N3O5 — CID 87769883

IUPAC[[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate
SMILESNCCNC(=O)CCN(OC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C15H18F3N3O5/c16-15(17,18)13(23)26-21(9-6-12(22)20-8-7-19)14(24)25-10-11-4-2-1-3-5-11/h1-5H,6-10,19H2,(H,20,22)
InChIKeyMFMDPXMXWNCIPW-UHFFFAOYSA-N
MW377.32 g/mol
LogP1.11
Rot. Bonds7

About [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate

[[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate (PubChem CID 87769883) has the molecular formula C15H18F3N3O5 and a molecular weight of 377.32 g/mol. Its IUPAC name is [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate
PubChem CID87769883
Molecular FormulaC15H18F3N3O5
Molecular Weight377.32 g/mol
Exact Mass377.12
IUPAC Name[[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate
SMILESNCCNC(=O)CCN(OC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C15H18F3N3O5/c16-15(17,18)13(23)26-21(9-6-12(22)20-8-7-19)14(24)25-10-11-4-2-1-3-5-11/h1-5H,6-10,19H2,(H,20,22)
InChIKeyMFMDPXMXWNCIPW-UHFFFAOYSA-N
XLogP1.11
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide
CID 11528319
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl N,N-bis[2-(trifluoromethoxy)ethyl]carbamate
CID 121233905
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate
CID 164674995
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 174413869
N-(2-aminoethyl)-2-(2-phenylethoxy)acetamide
CID 114988878
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl N-benzyl-N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 132938956

Frequently Asked Questions

What is the IUPAC name of [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate (CID 87769883) is [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate is NCCNC(=O)CCN(OC(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate?
The InChIKey is MFMDPXMXWNCIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5/c16-15(17,18)13(23)26-21(9-6-12(22)20-8-7-19)14(24)25-10-11-4-2-1-3-5-11/h1-5H,6-10,19H2,(H,20,22).
What are the key properties of [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate?
[[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate has a molecular weight of 377.32 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2-aminoethylamino)-3-oxopropyl]-phenylmethoxycarbonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87769883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).