ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C14H21NO4 — CID 54738262

IUPACethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C14H21NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h10,16H,2-9H2,1H3
InChIKeyROCMHANMRQHBCV-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.78
Rot. Bonds4

About ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54738262) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54738262
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C14H21NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h10,16H,2-9H2,1H3
InChIKeyROCMHANMRQHBCV-UHFFFAOYSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54738262) is ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(CC2CCCCC2)C1.
What is the InChIKey of ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ROCMHANMRQHBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h10,16H,2-9H2,1H3.
What are the key properties of ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54738262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).