[2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C14H19BrN2O3 — CID 17462695

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCC1CCCCC1
InChIInChI=1S/C14H19BrN2O3/c15-11-6-12(16-8-11)14(19)20-9-13(18)17-7-10-4-2-1-3-5-10/h6,8,10,16H,1-5,7,9H2,(H,17,18)
InChIKeyAGLYNBPWXMHXHT-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.63
Rot. Bonds5

About [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17462695) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17462695
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCC1CCCCC1
InChIInChI=1S/C14H19BrN2O3/c15-11-6-12(16-8-11)14(19)20-9-13(18)17-7-10-4-2-1-3-5-10/h6,8,10,16H,1-5,7,9H2,(H,17,18)
InChIKeyAGLYNBPWXMHXHT-UHFFFAOYSA-N
XLogP2.63
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 17462695) is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(Br)c[nH]1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is AGLYNBPWXMHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-11-6-12(16-8-11)14(19)20-9-13(18)17-7-10-4-2-1-3-5-10/h6,8,10,16H,1-5,7,9H2,(H,17,18).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17462695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).