tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid

C13H20N2O4 — CID 69298210

IUPACtert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid
SMILESCCOC(=O)c1ccc(CN(C(=O)O)C(C)(C)C)[nH]1
InChIInChI=1S/C13H20N2O4/c1-5-19-11(16)10-7-6-9(14-10)8-15(12(17)18)13(2,3)4/h6-7,14H,5,8H2,1-4H3,(H,17,18)
InChIKeyLSFKLCMYGQPDHO-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid

tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid (PubChem CID 69298210) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid
PubChem CID69298210
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid
SMILESCCOC(=O)c1ccc(CN(C(=O)O)C(C)(C)C)[nH]1
InChIInChI=1S/C13H20N2O4/c1-5-19-11(16)10-7-6-9(14-10)8-15(12(17)18)13(2,3)4/h6-7,14H,5,8H2,1-4H3,(H,17,18)
InChIKeyLSFKLCMYGQPDHO-UHFFFAOYSA-N
XLogP2.47
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate
CID 71502097
tert-butyl-[[5-[[tert-butyl(carboxy)amino]methyl]furan-2-yl]methyl]carbamic acid
CID 118692225
2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate
CID 852479
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 119084800
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid
CID 84718545
ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate
CID 170831399
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
ethyl 5-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873834

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid (CID 69298210) is tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid is CCOC(=O)c1ccc(CN(C(=O)O)C(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid?
The InChIKey is LSFKLCMYGQPDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-19-11(16)10-7-6-9(14-10)8-15(12(17)18)13(2,3)4/h6-7,14H,5,8H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid?
tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid has a molecular weight of 268.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid is sourced from PubChem (CID 69298210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).