benzyl 1-butylpyrrole-3-carboxylate

C16H19NO2 — CID 162515567

IUPACbenzyl 1-butylpyrrole-3-carboxylate
SMILESCCCCn1ccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H19NO2/c1-2-3-10-17-11-9-15(12-17)16(18)19-13-14-7-5-4-6-8-14/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyMRSXFXQFQLUNCI-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.65
Rot. Bonds6

About benzyl 1-butylpyrrole-3-carboxylate

benzyl 1-butylpyrrole-3-carboxylate (PubChem CID 162515567) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is benzyl 1-butylpyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-butylpyrrole-3-carboxylate
PubChem CID162515567
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namebenzyl 1-butylpyrrole-3-carboxylate
SMILESCCCCn1ccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H19NO2/c1-2-3-10-17-11-9-15(12-17)16(18)19-13-14-7-5-4-6-8-14/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyMRSXFXQFQLUNCI-UHFFFAOYSA-N
XLogP3.65
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl benzoate
CID 2345
1-[1-(phenylmethoxymethyl)pyrrol-3-yl]propan-1-one
CID 102940057
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl acetate;dodecane
CID 138609592
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzyl 4-tridecanoyloxybenzoate
CID 22002898
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375

Frequently Asked Questions

What is the IUPAC name of benzyl 1-butylpyrrole-3-carboxylate?
The IUPAC name of benzyl 1-butylpyrrole-3-carboxylate (CID 162515567) is benzyl 1-butylpyrrole-3-carboxylate.
What is the SMILES notation for benzyl 1-butylpyrrole-3-carboxylate?
The canonical SMILES for benzyl 1-butylpyrrole-3-carboxylate is CCCCn1ccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 1-butylpyrrole-3-carboxylate?
The InChIKey is MRSXFXQFQLUNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-10-17-11-9-15(12-17)16(18)19-13-14-7-5-4-6-8-14/h4-9,11-12H,2-3,10,13H2,1H3.
What are the key properties of benzyl 1-butylpyrrole-3-carboxylate?
benzyl 1-butylpyrrole-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-butylpyrrole-3-carboxylate is sourced from PubChem (CID 162515567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).