tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate

C10H15NO3 — CID 10821751

IUPACtert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CO)c1
InChIInChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4-6,12H,7H2,1-3H3
InChIKeyCXPNFRZAOUNPJV-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate

tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate (PubChem CID 10821751) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
PubChem CID10821751
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nametert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CO)c1
InChIInChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4-6,12H,7H2,1-3H3
InChIKeyCXPNFRZAOUNPJV-UHFFFAOYSA-N
XLogP1.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
CID 18450544
tert-butyl 6-(hydroxymethyl)indole-1-carboxylate
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acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium
CID 58101913
tert-butyl 3-(methanesulfonamido)pyrrole-1-carboxylate
CID 175545079
tert-butyl 3-thiophen-3-ylpyrrole-1-carboxylate
CID 59745641
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate
CID 177195726
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl pyrido[3,4-b]indole-2-carboxylate
CID 143173317
tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate
CID 66891568
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate (CID 10821751) is tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(CO)c1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate?
The InChIKey is CXPNFRZAOUNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4-6,12H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate?
tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate is sourced from PubChem (CID 10821751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).