tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate

C11H21N3O3 — CID 91423932

IUPACtert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate
SMILESCONC1C=NCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-6-8-5-12-7-9(8)14-16-4/h7-9,14H,5-6H2,1-4H3,(H,13,15)
InChIKeyLNADODCBWHILJY-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.73
Rot. Bonds4

About tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate

tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate (PubChem CID 91423932) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate
PubChem CID91423932
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nametert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate
SMILESCONC1C=NCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-6-8-5-12-7-9(8)14-16-4/h7-9,14H,5-6H2,1-4H3,(H,13,15)
InChIKeyLNADODCBWHILJY-UHFFFAOYSA-N
XLogP0.73
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate
CID 101254770
tert-butyl N-[(1E,2S)-1-hydroxyimino-3-methylbutan-2-yl]carbamate
CID 10512905
tert-butyl N-[(1E,2S)-1-hydroxyimino-4-methylpentan-2-yl]carbamate
CID 12189791
tert-butyl N-[(1E)-1-hydroxyimino-4-methylpentan-2-yl]carbamate
CID 20610323
tert-butyl N-(3,4-dihydro-2H-pyrrol-4-yl)carbamate
CID 53819292
Tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate
CID 57103971
tert-butyl N-[3-[(E)-hydroxyiminomethyl]cyclobutyl]carbamate
CID 57600655
tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate
CID 58633155
tert-butyl N-[3-(methyliminomethyl)cyclobutyl]carbamate
CID 70328966
[1-(Hydroxyimino-methyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 73685451
tert-butyl N-(1-hydroxyimino-3-methylbutan-2-yl)carbamate
CID 85167166
(4-Methoxyimino-pyrrolidin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 86604854

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate (CID 91423932) is tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate is CONC1C=NCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate?
The InChIKey is LNADODCBWHILJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-6-8-5-12-7-9(8)14-16-4/h7-9,14H,5-6H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate?
tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate has a molecular weight of 243.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate is sourced from PubChem (CID 91423932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).