methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate

C18H22N2O4 — CID 135385431

IUPACmethyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(NC(=O)OC(C)(C)C)cc2)ccn1C
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)19-13-8-6-12(7-9-13)14-10-11-20(4)15(14)16(21)23-5/h6-11H,1-5H3,(H,19,22)
InChIKeyNHXLJZHWHZDYCQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.83
Rot. Bonds3

About methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate

methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate (PubChem CID 135385431) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate
PubChem CID135385431
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(NC(=O)OC(C)(C)C)cc2)ccn1C
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)19-13-8-6-12(7-9-13)14-10-11-20(4)15(14)16(21)23-5/h6-11H,1-5H3,(H,19,22)
InChIKeyNHXLJZHWHZDYCQ-UHFFFAOYSA-N
XLogP3.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-(1-methyl-2-oxo-4-pyridinyl)carbamate
CID 91971207
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
methyl 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]phenyl]imidazole-2-carboxylate
CID 67253107
tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate;methyl 4-[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 158682932
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]carbamate
CID 122200488
tert-butyl N-[4-(3-hydroxy-4-methoxyphenyl)phenyl]carbamate
CID 53221133
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate
CID 172761738
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168646080

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate (CID 135385431) is methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(NC(=O)OC(C)(C)C)cc2)ccn1C.
What is the InChIKey of methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate?
The InChIKey is NHXLJZHWHZDYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)19-13-8-6-12(7-9-13)14-10-11-20(4)15(14)16(21)23-5/h6-11H,1-5H3,(H,19,22).
What are the key properties of methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate?
methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 135385431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).