tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate

C18H31N3O2 — CID 107251824

IUPACtert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate
SMILESCc1cc(CNC(CNC(=O)OC(C)(C)C)C2CC2)c(C)n1C
InChIInChI=1S/C18H31N3O2/c1-12-9-15(13(2)21(12)6)10-19-16(14-7-8-14)11-20-17(22)23-18(3,4)5/h9,14,16,19H,7-8,10-11H2,1-6H3,(H,20,22)
InChIKeyAIRUKLFFCZJKCJ-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate

tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate (PubChem CID 107251824) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate
PubChem CID107251824
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate
SMILESCc1cc(CNC(CNC(=O)OC(C)(C)C)C2CC2)c(C)n1C
InChIInChI=1S/C18H31N3O2/c1-12-9-15(13(2)21(12)6)10-19-16(14-7-8-14)11-20-17(22)23-18(3,4)5/h9,14,16,19H,7-8,10-11H2,1-6H3,(H,20,22)
InChIKeyAIRUKLFFCZJKCJ-UHFFFAOYSA-N
XLogP3.03
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
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tert-butyl N-[2-cyclopropyl-2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]carbamate
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tert-butyl N-[2-cyclopropyl-2-(methylamino)ethyl]carbamate
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tert-butyl N-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]carbamate
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tert-butyl N-[2-cyclopropyl-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
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tert-butyl N-[2-cyclopentyl-2-[(2-methylpyrazol-3-yl)methylamino]ethyl]carbamate
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tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
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5-[[[1-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]furan-2-carboxylic acid
CID 107251769
tert-butyl N-[2-cyclopentyl-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]ethyl]carbamate
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tert-butyl N-[2-cyclopentyl-2-[(3-methylfuran-2-yl)methylamino]ethyl]carbamate
CID 106834316
tert-butyl N-[2-cyclopropyl-2-[(1-ethenylpyrazol-4-yl)methylamino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate (CID 107251824) is tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate is Cc1cc(CNC(CNC(=O)OC(C)(C)C)C2CC2)c(C)n1C.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate?
The InChIKey is AIRUKLFFCZJKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-12-9-15(13(2)21(12)6)10-19-16(14-7-8-14)11-20-17(22)23-18(3,4)5/h9,14,16,19H,7-8,10-11H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate?
tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 107251824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).