ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate

C15H17NO2 — CID 46186827

IUPACethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)14-10-7-11-16(14)12(2)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyYRYOWTHHYBWOJL-GFCCVEGCSA-N
MW243.31 g/mol
LogP3.27
Rot. Bonds4

About ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate

ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate (PubChem CID 46186827) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
PubChem CID46186827
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)14-10-7-11-16(14)12(2)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyYRYOWTHHYBWOJL-GFCCVEGCSA-N
XLogP3.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dipropyl isocinchomeronate
CID 8693
Ethyl 2-pyridinecarboxylate
CID 17307
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
Diethyl 2,5-pyridinedicarboxylate
CID 254728
1-Phenylpyrrole-2-carboxylic acid
CID 227455
1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
Ethyl 2-methylnicotinate
CID 74401
Methyl 1-methylpyrrole-2-carboxylate
CID 142178
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2412097
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4283739

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate (CID 46186827) is ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The InChIKey is YRYOWTHHYBWOJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-18-15(17)14-10-7-11-16(14)12(2)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 46186827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).