2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate

C14H15NO2 — CID 150266858

IUPAC2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate
SMILESCc1cc[nH]c1C(=O)OCCc1ccccc1
InChIInChI=1S/C14H15NO2/c1-11-7-9-15-13(11)14(16)17-10-8-12-5-3-2-4-6-12/h2-7,9,15H,8,10H2,1H3
InChIKeyGCSMNQSMBONTLR-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.72
Rot. Bonds4

About 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate

2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 150266858) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate
PubChem CID150266858
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate
SMILESCc1cc[nH]c1C(=O)OCCc1ccccc1
InChIInChI=1S/C14H15NO2/c1-11-7-9-15-13(11)14(16)17-10-8-12-5-3-2-4-6-12/h2-7,9,15H,8,10H2,1H3
InChIKeyGCSMNQSMBONTLR-UHFFFAOYSA-N
XLogP2.72
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 15349136
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CID 11977778
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate
CID 70168955
4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid
CID 141411359
2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
CID 6421945
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 595813

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate (CID 150266858) is 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate is Cc1cc[nH]c1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is GCSMNQSMBONTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11-7-9-15-13(11)14(16)17-10-8-12-5-3-2-4-6-12/h2-7,9,15H,8,10H2,1H3.
What are the key properties of 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate?
2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 150266858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).