methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate

C17H22N2O4 — CID 11278573

IUPACmethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1CCC(c2ccccc2NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-12-8-6-5-7-11(12)13-9-10-14(18-13)15(20)22-4/h5-8,14H,9-10H2,1-4H3,(H,19,21)
InChIKeyKOHQPZBOQZGFJF-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.16
Rot. Bonds3

About methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 11278573) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID11278573
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1CCC(c2ccccc2NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-12-8-6-5-7-11(12)13-9-10-14(18-13)15(20)22-4/h5-8,14H,9-10H2,1-4H3,(H,19,21)
InChIKeyKOHQPZBOQZGFJF-UHFFFAOYSA-N
XLogP3.16
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
tert-butyl N-(2-pyrazin-2-ylphenyl)carbamate
CID 22493234
tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
CID 107240333
tert-butyl N-[2-(1-methylimidazol-2-yl)phenyl]carbamate
CID 67263638
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate
CID 69363019
tert-butyl N-[2-(piperidin-4-ylamino)phenyl]carbamate
CID 107240213
tert-butyl N-(2-piperidin-2-ylphenyl)carbamate
CID 45357060
tert-butyl N-[2-(3-amino-1,2-oxazol-5-yl)phenyl]carbamate
CID 115111721
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 11278573) is methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)C1CCC(c2ccccc2NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is KOHQPZBOQZGFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-12-8-6-5-7-11(12)13-9-10-14(18-13)15(20)22-4/h5-8,14H,9-10H2,1-4H3,(H,19,21).
What are the key properties of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 11278573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).