(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol

C9H17NO2 — CID 130875116

IUPAC(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol
SMILESCC[C@H](O)CN1CC2CC1CO2
InChIInChI=1S/C9H17NO2/c1-2-8(11)4-10-5-9-3-7(10)6-12-9/h7-9,11H,2-6H2,1H3/t7?,8-,9?/m0/s1
InChIKeyVCEKHDDUKJQOIU-MGURRDGZSA-N
MW171.24 g/mol
LogP0.23
Rot. Bonds3

About (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol

(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol (PubChem CID 130875116) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol
PubChem CID130875116
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol
SMILESCC[C@H](O)CN1CC2CC1CO2
InChIInChI=1S/C9H17NO2/c1-2-8(11)4-10-5-9-3-7(10)6-12-9/h7-9,11H,2-6H2,1H3/t7?,8-,9?/m0/s1
InChIKeyVCEKHDDUKJQOIU-MGURRDGZSA-N
XLogP0.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methylbutyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 90758578
1,1,1-trifluoro-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
CID 127008809
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol
CID 175628714
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
(1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 176599676
(1S)-5-[(1-methylcyclopropyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170374659
(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid
CID 129321933
(2R)-1-(2,4-dimethylpyrrolidin-1-yl)butan-2-ol
CID 130161396
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
CID 87332082
ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride
CID 134821003
N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide
CID 129321508

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol?
The IUPAC name of (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol (CID 130875116) is (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol.
What is the SMILES notation for (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol?
The canonical SMILES for (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol is CC[C@H](O)CN1CC2CC1CO2.
What is the InChIKey of (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol?
The InChIKey is VCEKHDDUKJQOIU-MGURRDGZSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-8(11)4-10-5-9-3-7(10)6-12-9/h7-9,11H,2-6H2,1H3/t7?,8-,9?/m0/s1.
What are the key properties of (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol?
(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol has a molecular weight of 171.24 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol is sourced from PubChem (CID 130875116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).