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

C11H21N3O3 — CID 101441663

IUPACtert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN=C1NO
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-8-6-4-5-7-12-9(8)14-16/h8,16H,4-7H2,1-3H3,(H,12,14)(H,13,15)/t8-/m0/s1
InChIKeyIEQUJYUHGYASRS-QMMMGPOBSA-N
MW243.31 g/mol
LogP1.44
Rot. Bonds1

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

tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate (PubChem CID 101441663) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate
PubChem CID101441663
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nametert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN=C1NO
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-8-6-4-5-7-12-9(8)14-16/h8,16H,4-7H2,1-3H3,(H,12,14)(H,13,15)/t8-/m0/s1
InChIKeyIEQUJYUHGYASRS-QMMMGPOBSA-N
XLogP1.44
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
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tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate
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CID 42604411
tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate
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tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-(7-oxo-6-azaspiro[4.6]undecan-8-yl)carbamate
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tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate (CID 101441663) is tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCN=C1NO.
What is the InChIKey of tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate?
The InChIKey is IEQUJYUHGYASRS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-8-6-4-5-7-12-9(8)14-16/h8,16H,4-7H2,1-3H3,(H,12,14)(H,13,15)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate?
tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate has a molecular weight of 243.31 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate is sourced from PubChem (CID 101441663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).