ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate

C15H23NO4 — CID 70898241

IUPACethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](O)C2CCCCC2)NC(=O)C=C1C
InChIInChI=1S/C15H23NO4/c1-3-20-14(19)15(10(2)9-12(17)16-15)13(18)11-7-5-4-6-8-11/h9,11,13,18H,3-8H2,1-2H3,(H,16,17)/t13-,15-/m0/s1
InChIKeyCYZRPXDQZXRINR-ZFWWWQNUSA-N
MW281.35 g/mol
LogP1.31
Rot. Bonds4

About ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate

ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate (PubChem CID 70898241) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate
PubChem CID70898241
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](O)C2CCCCC2)NC(=O)C=C1C
InChIInChI=1S/C15H23NO4/c1-3-20-14(19)15(10(2)9-12(17)16-15)13(18)11-7-5-4-6-8-11/h9,11,13,18H,3-8H2,1-2H3,(H,16,17)/t13-,15-/m0/s1
InChIKeyCYZRPXDQZXRINR-ZFWWWQNUSA-N
XLogP1.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate (CID 70898241) is ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate is CCOC(=O)[C@]1([C@@H](O)C2CCCCC2)NC(=O)C=C1C.
What is the InChIKey of ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate?
The InChIKey is CYZRPXDQZXRINR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-20-14(19)15(10(2)9-12(17)16-15)13(18)11-7-5-4-6-8-11/h9,11,13,18H,3-8H2,1-2H3,(H,16,17)/t13-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate?
ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-methyl-5-oxo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 70898241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).