[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate

C15H17BrN2O4 — CID 2495453

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NC(=O)NC1CCCC1
InChIInChI=1S/C15H17BrN2O4/c16-11-5-3-4-10(8-11)14(20)22-9-13(19)18-15(21)17-12-6-1-2-7-12/h3-5,8,12H,1-2,6-7,9H2,(H2,17,18,19,21)
InChIKeyMCZLPRWNKVMFCJ-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.37
Rot. Bonds4

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate (PubChem CID 2495453) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate
PubChem CID2495453
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NC(=O)NC1CCCC1
InChIInChI=1S/C15H17BrN2O4/c16-11-5-3-4-10(8-11)14(20)22-9-13(19)18-15(21)17-12-6-1-2-7-12/h3-5,8,12H,1-2,6-7,9H2,(H2,17,18,19,21)
InChIKeyMCZLPRWNKVMFCJ-UHFFFAOYSA-N
XLogP2.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate (CID 2495453) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is MCZLPRWNKVMFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c16-11-5-3-4-10(8-11)14(20)22-9-13(19)18-15(21)17-12-6-1-2-7-12/h3-5,8,12H,1-2,6-7,9H2,(H2,17,18,19,21).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 369.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 2495453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).