tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate

C12H21N3O2 — CID 116861272

IUPACtert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
SMILESCNC(CNC(=O)OC(C)(C)C)c1cc[nH]c1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)15-8-10(13-4)9-5-6-14-7-9/h5-7,10,13-14H,8H2,1-4H3,(H,15,16)
InChIKeyUFTIYBSNWSZRIV-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate

tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate (PubChem CID 116861272) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
PubChem CID116861272
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
SMILESCNC(CNC(=O)OC(C)(C)C)c1cc[nH]c1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)15-8-10(13-4)9-5-6-14-7-9/h5-7,10,13-14H,8H2,1-4H3,(H,15,16)
InChIKeyUFTIYBSNWSZRIV-UHFFFAOYSA-N
XLogP1.80
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(cyclopropylamino)-1-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116861036
tert-butyl N-[2-(1H-pyrrol-3-yl)ethyl]carbamate
CID 141041637
tert-butyl N-[2-(2-methylhydrazinyl)-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116849478
tert-butyl N-[2-(2,3-difluoro-4-methylphenyl)-2-(methylamino)ethyl]carbamate
CID 170910503
tert-butyl N-[2-fluoro-3-oxo-3-[(4-oxo-1H-pyridin-3-yl)amino]propyl]carbamate
CID 146662629
tert-butyl N-[3-(4-oxo-1H-pyridin-3-yl)prop-2-enyl]carbamate
CID 169466990
tert-butyl N-[3,3-dimethyl-2-(methylamino)butyl]carbamate
CID 116861265
tert-butyl N-[4-(4-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate
CID 170489943
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]butyl]carbamate
CID 107250837
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]propyl]carbamate
CID 107248141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate (CID 116861272) is tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate is CNC(CNC(=O)OC(C)(C)C)c1cc[nH]c1.
What is the InChIKey of tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate?
The InChIKey is UFTIYBSNWSZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)15-8-10(13-4)9-5-6-14-7-9/h5-7,10,13-14H,8H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate?
tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate has a molecular weight of 239.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate is sourced from PubChem (CID 116861272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).