tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate

C19H26N2O3 — CID 130374887

IUPACtert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCc1cc(N)c(OC2CC2)cc1C1=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26N2O3/c1-12-9-16(20)17(23-14-5-6-14)10-15(12)13-7-8-21(11-13)18(22)24-19(2,3)4/h7,9-10,14H,5-6,8,11,20H2,1-4H3
InChIKeyAJTAJXZZCZHCAO-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 130374887) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID130374887
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCc1cc(N)c(OC2CC2)cc1C1=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26N2O3/c1-12-9-16(20)17(23-14-5-6-14)10-15(12)13-7-8-21(11-13)18(22)24-19(2,3)4/h7,9-10,14H,5-6,8,11,20H2,1-4H3
InChIKeyAJTAJXZZCZHCAO-UHFFFAOYSA-N
XLogP3.75
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol
CID 145172703
tert-butyl 4-(6-amino-4-cyclopropyloxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138674923
tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 118550108
tert-butyl 4-(2,5-dimethyl-2,3-dihydro-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135211688
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(4-amino-2-ethenyl-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67155577
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 134348949
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157076439
tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline
CID 159218997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate (CID 130374887) is tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate is Cc1cc(N)c(OC2CC2)cc1C1=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is AJTAJXZZCZHCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12-9-16(20)17(23-14-5-6-14)10-15(12)13-7-8-21(11-13)18(22)24-19(2,3)4/h7,9-10,14H,5-6,8,11,20H2,1-4H3.
What are the key properties of tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 130374887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).