tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate

C16H27N3O3 — CID 75438764

IUPACtert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate
SMILESCc1cc(C)c(C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C16H27N3O3/c1-11-10-12(2)17-13(11)14(20)18(6)8-9-19(7)15(21)22-16(3,4)5/h10,17H,8-9H2,1-7H3
InChIKeyIFUQMJMOCGUPHF-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate (PubChem CID 75438764) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate
PubChem CID75438764
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate
SMILESCc1cc(C)c(C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C16H27N3O3/c1-11-10-12(2)17-13(11)14(20)18(6)8-9-19(7)15(21)22-16(3,4)5/h10,17H,8-9H2,1-7H3
InChIKeyIFUQMJMOCGUPHF-UHFFFAOYSA-N
XLogP2.57
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate (CID 75438764) is tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate is Cc1cc(C)c(C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is IFUQMJMOCGUPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11-10-12(2)17-13(11)14(20)18(6)8-9-19(7)15(21)22-16(3,4)5/h10,17H,8-9H2,1-7H3.
What are the key properties of tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 309.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 75438764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).