N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine

C17H29N3O3 — CID 94819408

IUPACN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
SMILESCC(C)(C)c1noc(CN(C[C@H]2CCCO2)C[C@@H]2CCCO2)n1
InChIInChI=1S/C17H29N3O3/c1-17(2,3)16-18-15(23-19-16)12-20(10-13-6-4-8-21-13)11-14-7-5-9-22-14/h13-14H,4-12H2,1-3H3/t13-,14+
InChIKeyPCGDBYBBCLFWIB-OKILXGFUSA-N
MW323.44 g/mol
LogP2.53
Rot. Bonds6

About N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine

N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine (PubChem CID 94819408) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
PubChem CID94819408
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC NameN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
SMILESCC(C)(C)c1noc(CN(C[C@H]2CCCO2)C[C@@H]2CCCO2)n1
InChIInChI=1S/C17H29N3O3/c1-17(2,3)16-18-15(23-19-16)12-20(10-13-6-4-8-21-13)11-14-7-5-9-22-14/h13-14H,4-12H2,1-3H3/t13-,14+
InChIKeyPCGDBYBBCLFWIB-OKILXGFUSA-N
XLogP2.53
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine with MolForge

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Related Compounds

N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine
CID 127923306
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656436
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 106636894
N-(oxolan-2-ylmethyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopentanamine
CID 127377767
ethane;N,2,2-trimethyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 156714058
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79705553
1-[(2R)-oxan-2-yl]-N,N-bis[[(2R)-oxolan-2-yl]methyl]methanamine
CID 124860098
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 94402643
3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile
CID 94180328
1-[(2S)-oxolan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 39973516
N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 60565455
2-[5-[[cyclopropylmethyl(ethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 119931658

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The IUPAC name of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine (CID 94819408) is N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine.
What is the SMILES notation for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The canonical SMILES for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine is CC(C)(C)c1noc(CN(C[C@H]2CCCO2)C[C@@H]2CCCO2)n1.
What is the InChIKey of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The InChIKey is PCGDBYBBCLFWIB-OKILXGFUSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-17(2,3)16-18-15(23-19-16)12-20(10-13-6-4-8-21-13)11-14-7-5-9-22-14/h13-14H,4-12H2,1-3H3/t13-,14+.
What are the key properties of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine has a molecular weight of 323.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine is sourced from PubChem (CID 94819408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).