2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate

C14H24N2O4S — CID 106728792

IUPAC2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H24N2O4S/c1-5-6-16-10-11(15)9-12(16)13(17)20-7-8-21(18,19)14(2,3)4/h9-10H,5-8,15H2,1-4H3
InChIKeyBVIKVMPXPGVQJQ-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.85
Rot. Bonds6

About 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate

2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate (PubChem CID 106728792) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate
PubChem CID106728792
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H24N2O4S/c1-5-6-16-10-11(15)9-12(16)13(17)20-7-8-21(18,19)14(2,3)4/h9-10H,5-8,15H2,1-4H3
InChIKeyBVIKVMPXPGVQJQ-UHFFFAOYSA-N
XLogP1.85
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
2-(4-amino-1-propylpyrrole-2-carbonyl)oxyacetic acid
CID 61316436
(3-amino-2-methyl-3-oxopropyl) 4-amino-1-propylpyrrole-2-carboxylate
CID 61315296
3-imidazol-1-ylpropyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61492877
(4-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315483
(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315860
(5-fluoro-2-methylphenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 105374637
nonyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 63450638
[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61485932
(2-bromo-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61316048
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61488139
oxan-4-ylmethyl 4-amino-1-propylpyrrole-2-carboxylate
CID 62383490

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate?
The IUPAC name of 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate (CID 106728792) is 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate.
What is the SMILES notation for 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate?
The canonical SMILES for 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate is CCCn1cc(N)cc1C(=O)OCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate?
The InChIKey is BVIKVMPXPGVQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-5-6-16-10-11(15)9-12(16)13(17)20-7-8-21(18,19)14(2,3)4/h9-10H,5-8,15H2,1-4H3.
What are the key properties of 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate?
2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate is sourced from PubChem (CID 106728792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).