(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C16H28N4O3 — CID 126709987

IUPAC(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCCCCN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1
InChIInChI=1S/C16H28N4O3/c1-2-3-8-18-9-6-12(7-10-18)17-15(21)14-5-4-13-11-19(14)16(22)20(13)23/h12-14,23H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyQTNQFFCWRYYWRL-KGLIPLIRSA-N
MW324.43 g/mol
LogP1.02
Rot. Bonds5

About (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 126709987) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID126709987
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCCCCN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1
InChIInChI=1S/C16H28N4O3/c1-2-3-8-18-9-6-12(7-10-18)17-15(21)14-5-4-13-11-19(14)16(22)20(13)23/h12-14,23H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyQTNQFFCWRYYWRL-KGLIPLIRSA-N
XLogP1.02
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide
CID 126709764
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
CID 146454746
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
N-(1-butylpiperidin-4-yl)acetamide
CID 21136025
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228644
[2-[(1-methylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943588
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 139484421
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
[(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126709961
N-(1-butylpiperidin-4-yl)azepane-2-carboxamide
CID 64561841
CID 58530117
CID 58530117

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 126709987) is (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CCCCN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1.
What is the InChIKey of (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is QTNQFFCWRYYWRL-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-2-3-8-18-9-6-12(7-10-18)17-15(21)14-5-4-13-11-19(14)16(22)20(13)23/h12-14,23H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 324.43 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 126709987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).