[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C17H21N3O5 — CID 7650106

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)NC1CCCC1
InChIInChI=1S/C17H21N3O5/c21-16(19-12-3-1-2-4-12)10-25-17(22)11-5-8-14(18-13-6-7-13)15(9-11)20(23)24/h5,8-9,12-13,18H,1-4,6-7,10H2,(H,19,21)
InChIKeyRTDBAOZLUQNCGI-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.38
Rot. Bonds7

About [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7650106) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7650106
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)NC1CCCC1
InChIInChI=1S/C17H21N3O5/c21-16(19-12-3-1-2-4-12)10-25-17(22)11-5-8-14(18-13-6-7-13)15(9-11)20(23)24/h5,8-9,12-13,18H,1-4,6-7,10H2,(H,19,21)
InChIKeyRTDBAOZLUQNCGI-UHFFFAOYSA-N
XLogP2.38
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619101
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650072
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7650106) is [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is O=C(COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is RTDBAOZLUQNCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c21-16(19-12-3-1-2-4-12)10-25-17(22)11-5-8-14(18-13-6-7-13)15(9-11)20(23)24/h5,8-9,12-13,18H,1-4,6-7,10H2,(H,19,21).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 347.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).