tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate

C22H26N2O2 — CID 15643968

IUPACtert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(N)n(Cc2cccc3ccccc23)c1C
InChIInChI=1S/C22H26N2O2/c1-14-15(2)24(20(23)19(14)21(25)26-22(3,4)5)13-17-11-8-10-16-9-6-7-12-18(16)17/h6-12H,13,23H2,1-5H3
InChIKeyLDMLHAKITMOTFG-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate

tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate (PubChem CID 15643968) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate
PubChem CID15643968
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(N)n(Cc2cccc3ccccc23)c1C
InChIInChI=1S/C22H26N2O2/c1-14-15(2)24(20(23)19(14)21(25)26-22(3,4)5)13-17-11-8-10-16-9-6-7-12-18(16)17/h6-12H,13,23H2,1-5H3
InChIKeyLDMLHAKITMOTFG-UHFFFAOYSA-N
XLogP4.84
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-benzamido-1-benzyl-4,5-dimethylpyrrole-3-carboxylate
CID 2743841
Ethyl 5-amino-1-benzyl-2-(2-fluorophenyl)pyrrole-3-carboxylate
CID 11674479
1-Benzyl-3-t-butoxycarbonyl-4,5-dimethyl-2-trifluoroacetylaminopyrrole
CID 13521885
2,3-Dimethyl-1-phenethyl-1,7-dihydro-5-oxa-1,7-diaza-indene-4,6-dione
CID 10016725
2,3-Dimethyl-1-(3-phenyl-propyl)-1,7-dihydro-5-oxa-1,7-diaza-indene-4,6-dione
CID 44385646
tert-Butyl 2-amino-1-benzyl-4,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2763177
1-Benzyl-3-t-butoxycarbonyl-4,5-dimethyl-2-ethylaminopyrrole
CID 13521887
7-benzyl-5,6-dimethyl-2-phenylpyrrolo[2,3-d][1,3]oxazin-4(7H)-one
CID 13866621
ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate
CID 71506551
Ethyl 5-amino-1-benzyl-2-methyl-1H-pyrrole-3-carboxylate
CID 101774558
Ethyl 5-amino-1-benzyl-2-phenylpyrrole-3-carboxylate
CID 101774563
Ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate
CID 2743843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate (CID 15643968) is tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate is Cc1c(C(=O)OC(C)(C)C)c(N)n(Cc2cccc3ccccc23)c1C.
What is the InChIKey of tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is LDMLHAKITMOTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-14-15(2)24(20(23)19(14)21(25)26-22(3,4)5)13-17-11-8-10-16-9-6-7-12-18(16)17/h6-12H,13,23H2,1-5H3.
What are the key properties of tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate?
tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 15643968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).