[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C21H26N2O3 — CID 7274992

IUPAC[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-14-8-9-15(2)23(14)19-12-10-17(11-13-19)21(25)26-16(3)20(24)22-18-6-4-5-7-18/h8-13,16,18H,4-7H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyQTMHKPNPLKSQMJ-MRXNPFEDSA-N
MW354.45 g/mol
LogP3.70
Rot. Bonds5

About [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7274992) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7274992
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-14-8-9-15(2)23(14)19-12-10-17(11-13-19)21(25)26-16(3)20(24)22-18-6-4-5-7-18/h8-13,16,18H,4-7H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyQTMHKPNPLKSQMJ-MRXNPFEDSA-N
XLogP3.70
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42974100
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506979
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193376
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 30388378

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7274992) is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is QTMHKPNPLKSQMJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-8-9-15(2)23(14)19-12-10-17(11-13-19)21(25)26-16(3)20(24)22-18-6-4-5-7-18/h8-13,16,18H,4-7H2,1-3H3,(H,22,24)/t16-/m1/s1.
What are the key properties of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 354.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7274992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).