[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate

C16H22N2O3 — CID 61322016

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)NC2CCCC2)ccc1N
InChIInChI=1S/C16H22N2O3/c1-10-9-12(7-8-14(10)17)16(20)21-11(2)15(19)18-13-5-3-4-6-13/h7-9,11,13H,3-6,17H2,1-2H3,(H,18,19)
InChIKeyNBWWHDKJPJBPEO-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.18
Rot. Bonds4

About [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate

[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate (PubChem CID 61322016) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
PubChem CID61322016
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)NC2CCCC2)ccc1N
InChIInChI=1S/C16H22N2O3/c1-10-9-12(7-8-14(10)17)16(20)21-11(2)15(19)18-13-5-3-4-6-13/h7-9,11,13H,3-6,17H2,1-2H3,(H,18,19)
InChIKeyNBWWHDKJPJBPEO-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate (CID 61322016) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate is Cc1cc(C(=O)OC(C)C(=O)NC2CCCC2)ccc1N.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate?
The InChIKey is NBWWHDKJPJBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-9-12(7-8-14(10)17)16(20)21-11(2)15(19)18-13-5-3-4-6-13/h7-9,11,13H,3-6,17H2,1-2H3,(H,18,19).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate has a molecular weight of 290.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate is sourced from PubChem (CID 61322016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).