(1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C11H17NO — CID 176599676

IUPAC(1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)C#CCN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C11H17NO/c1-9(2)4-3-5-12-7-11-6-10(12)8-13-11/h9-11H,5-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyMKWKBLVVWCWFFA-QWRGUYRKSA-N
MW179.26 g/mol
LogP1.12
Rot. Bonds1

About (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 176599676) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID176599676
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)C#CCN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C11H17NO/c1-9(2)4-3-5-12-7-11-6-10(12)8-13-11/h9-11H,5-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyMKWKBLVVWCWFFA-QWRGUYRKSA-N
XLogP1.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol
CID 175628714
5-(2-methylbutyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 90758578
(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol
CID 130875116
(1S)-5-[(1-methylcyclopropyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170374659
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
CID 87332082
ethane;N-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-yl]propanamide
CID 163271749
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetic acid
CID 84763815
1,1,1-trifluoro-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
CID 127008809
(1S,4S)-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-5-amine
CID 167428243
(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 176776396
N-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclobutan-1-amine
CID 130769892
5-benzyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 16638341

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 176599676) is (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)C#CCN1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is MKWKBLVVWCWFFA-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)4-3-5-12-7-11-6-10(12)8-13-11/h9-11H,5-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 179.26 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 176599676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).