2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid

C18H23N3O4 — CID 114285376

IUPAC2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2[nH]ccc2C(=O)O)cc1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-13-6-4-12(5-7-13)10-19-11-15-14(16(22)23)8-9-20-15/h4-9,19-20H,10-11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyKFQUUSAZMJUYLT-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.35
Rot. Bonds6

About 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid

2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 114285376) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID114285376
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2[nH]ccc2C(=O)O)cc1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-13-6-4-12(5-7-13)10-19-11-15-14(16(22)23)8-9-20-15/h4-9,19-20H,10-11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyKFQUUSAZMJUYLT-UHFFFAOYSA-N
XLogP3.35
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239519
tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
CID 107239520
tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
CID 107239514
tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
CID 107239619
2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285428
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
CID 114076676
tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
CID 107239497
tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
CID 139943635
tert-butyl N-[4-[(piperidin-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239512
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
CID 71971825

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid (CID 114285376) is 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(CNCc2[nH]ccc2C(=O)O)cc1.
What is the InChIKey of 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is KFQUUSAZMJUYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-13-6-4-12(5-7-13)10-19-11-15-14(16(22)23)8-9-20-15/h4-9,19-20H,10-11H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid?
2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114285376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).