(1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C10H19N3O — CID 173218794

IUPAC(1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCN1CCNC(N2C[C@@H]3C[C@H]2CO3)C1
InChIInChI=1S/C10H19N3O/c1-12-3-2-11-10(6-12)13-5-9-4-8(13)7-14-9/h8-11H,2-7H2,1H3/t8-,9-,10?/m0/s1
InChIKeyVCLYFOKBJJQNOA-XMCUXHSSSA-N
MW197.28 g/mol
LogP-0.68
Rot. Bonds1

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

(1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 173218794) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID173218794
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name(1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCN1CCNC(N2C[C@@H]3C[C@H]2CO3)C1
InChIInChI=1S/C10H19N3O/c1-12-3-2-11-10(6-12)13-5-9-4-8(13)7-14-9/h8-11H,2-7H2,1H3/t8-,9-,10?/m0/s1
InChIKeyVCLYFOKBJJQNOA-XMCUXHSSSA-N
XLogP-0.68
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4S)-5-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170357656
(1S,4S)-5-(3-fluoropiperidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170357685
1-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-amine
CID 69004310
2-methyl-N-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]propan-2-amine
CID 117684668
4-[(1-Methylpyrrolidin-2-yl)methoxy]piperidin-3-amine
CID 123579073
N-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine
CID 124033057
2-N-[6-methoxy-1-propyl-5-(3-pyrrolidin-1-ylpropoxy)piperidin-3-yl]-4-N-methyl-1,3-diazinane-2,4-diamine
CID 132226944
4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-3-amine
CID 134321948
4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]piperidin-3-amine
CID 134321958
N-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-yl]butan-2-amine
CID 135134845
ethane;(1S,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane;N-methyloxan-4-amine
CID 143651446
5-Oxa-1,8-diazatricyclo[7.3.0.02,6]dodecane
CID 145738174

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 173218794) is (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is CN1CCNC(N2C[C@@H]3C[C@H]2CO3)C1.
What is the InChIKey of (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is VCLYFOKBJJQNOA-XMCUXHSSSA-N. The full InChI is InChI=1S/C10H19N3O/c1-12-3-2-11-10(6-12)13-5-9-4-8(13)7-14-9/h8-11H,2-7H2,1H3/t8-,9-,10?/m0/s1.
What are the key properties of (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 197.28 g/mol, XLogP of -0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(4-methylpiperazin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 173218794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).