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

C12H20N4O3 — CID 116849035

IUPACtert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate
SMILESCN(N)C(=O)C(NC(=O)OC(C)(C)C)c1cc[nH]c1
InChIInChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)15-9(10(17)16(4)13)8-5-6-14-7-8/h5-7,9,14H,13H2,1-4H3,(H,15,18)
InChIKeyGUCBHXOFHUFTOJ-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.91
Rot. Bonds3

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

tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate (PubChem CID 116849035) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate
PubChem CID116849035
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nametert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate
SMILESCN(N)C(=O)C(NC(=O)OC(C)(C)C)c1cc[nH]c1
InChIInChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)15-9(10(17)16(4)13)8-5-6-14-7-8/h5-7,9,14H,13H2,1-4H3,(H,15,18)
InChIKeyGUCBHXOFHUFTOJ-UHFFFAOYSA-N
XLogP0.91
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116861272
tert-butyl N-[2-(cyclopropylamino)-1-(1H-pyrrol-3-yl)ethyl]carbamate
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CID 22959070
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tert-butyl N-[2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 110415926
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate (CID 116849035) is tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate is CN(N)C(=O)C(NC(=O)OC(C)(C)C)c1cc[nH]c1.
What is the InChIKey of tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate?
The InChIKey is GUCBHXOFHUFTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)15-9(10(17)16(4)13)8-5-6-14-7-8/h5-7,9,14H,13H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate?
tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate has a molecular weight of 268.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[amino(methyl)amino]-2-oxo-1-(1H-pyrrol-3-yl)ethyl]carbamate is sourced from PubChem (CID 116849035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).