tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate

C23H28N4O4 — CID 168546853

IUPACtert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-11-5-6-16(13-26)15-7-9-18(10-8-15)27-14-17(12-24)19(25)20(27)21(28)30-4/h7-10,14,16H,5-6,11,13,25H2,1-4H3
InChIKeyRCSGDVRTXBNVMV-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 168546853) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID168546853
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nametert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-11-5-6-16(13-26)15-7-9-18(10-8-15)27-14-17(12-24)19(25)20(27)21(28)30-4/h7-10,14,16H,5-6,11,13,25H2,1-4H3
InChIKeyRCSGDVRTXBNVMV-UHFFFAOYSA-N
XLogP3.83
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate
CID 168549861
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
CID 168547971
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
ethyl 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate
CID 168547656
tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
CID 178068970
tert-butyl 4-[[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)anilino]methyl]piperidine-1-carboxylate
CID 168548121
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate
CID 168547859
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
CID 168546952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate (CID 168546853) is tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is RCSGDVRTXBNVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-11-5-6-16(13-26)15-7-9-18(10-8-15)27-14-17(12-24)19(25)20(27)21(28)30-4/h7-10,14,16H,5-6,11,13,25H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 168546853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).