(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C14H25NO — CID 176776396

IUPAC(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)CC1(CN2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C14H25NO/c1-13(2,3)9-14(4-5-14)10-15-7-12-6-11(15)8-16-12/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyTZLYWUMBDKEUSW-RYUDHWBXSA-N
MW223.36 g/mol
LogP2.68
Rot. Bonds3

About (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 176776396) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID176776396
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)CC1(CN2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C14H25NO/c1-13(2,3)9-14(4-5-14)10-15-7-12-6-11(15)8-16-12/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyTZLYWUMBDKEUSW-RYUDHWBXSA-N
XLogP2.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S)-5-[(1-methylcyclopropyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170374659
N-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclobutan-1-amine
CID 130769892
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol
CID 175628714
(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59134770
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
CID 87332082
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
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
1,1,1-trifluoro-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
CID 127008809
5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 168939248
(3R)-1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3-fluoropyrrolidine
CID 176776271

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 176776396) is (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)(C)CC1(CN2C[C@@H]3C[C@H]2CO3)CC1.
What is the InChIKey of (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is TZLYWUMBDKEUSW-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25NO/c1-13(2,3)9-14(4-5-14)10-15-7-12-6-11(15)8-16-12/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 223.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 176776396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).