tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate

C12H23N3O3 — CID 58900454

IUPACtert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCCN=C1NO
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15(4)9-7-5-6-8-13-10(9)14-17/h9,17H,5-8H2,1-4H3,(H,13,14)
InChIKeySABBBJXHWOIIHF-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate

tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate (PubChem CID 58900454) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate
PubChem CID58900454
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCCN=C1NO
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15(4)9-7-5-6-8-13-10(9)14-17/h9,17H,5-8H2,1-4H3,(H,13,14)
InChIKeySABBBJXHWOIIHF-UHFFFAOYSA-N
XLogP1.78
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.78
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 2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 57368934
tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 23625837
tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate
CID 53488196
tert-butyl 2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 22343288
1-Boc-2-(N-hydroxycarbamimidoyl)pyrrolidine
CID 44828595
tert-butyl 2-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
CID 45833400
tert-butyl(2S)-2-[(Z)-amino(hydroxyimino)methyl]-1-piperidinecarboxylate
CID 51984127
CID 52385767
CID 52385767
(S)-2-(N-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid tert-butyl ester
CID 52385770
tert-butyl 2-(N-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 53395139
tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 57165184
tert-Butyl 5-(hydroxyimino)-1,4-diazepane-1-carboxylate
CID 57905707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate (CID 58900454) is tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCCN=C1NO.
What is the InChIKey of tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate?
The InChIKey is SABBBJXHWOIIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15(4)9-7-5-6-8-13-10(9)14-17/h9,17H,5-8H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate?
tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate has a molecular weight of 257.33 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 58900454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).