(3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine

C15H29N3O — CID 97106932

IUPAC(3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine
SMILESCC1(C)C[C@H](NC[C@H]2CN3CCN2CC3)C(C)(C)O1
InChIInChI=1S/C15H29N3O/c1-14(2)9-13(15(3,4)19-14)16-10-12-11-17-5-7-18(12)8-6-17/h12-13,16H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyPRVPBCKBCQEKNS-STQMWFEESA-N
MW267.42 g/mol
LogP0.92
Rot. Bonds3

About (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine

(3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine (PubChem CID 97106932) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine
PubChem CID97106932
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name(3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine
SMILESCC1(C)C[C@H](NC[C@H]2CN3CCN2CC3)C(C)(C)O1
InChIInChI=1S/C15H29N3O/c1-14(2)9-13(15(3,4)19-14)16-10-12-11-17-5-7-18(12)8-6-17/h12-13,16H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyPRVPBCKBCQEKNS-STQMWFEESA-N
XLogP0.92
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine?
The IUPAC name of (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine (CID 97106932) is (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine.
What is the SMILES notation for (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine?
The canonical SMILES for (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine is CC1(C)C[C@H](NC[C@H]2CN3CCN2CC3)C(C)(C)O1.
What is the InChIKey of (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine?
The InChIKey is PRVPBCKBCQEKNS-STQMWFEESA-N. The full InChI is InChI=1S/C15H29N3O/c1-14(2)9-13(15(3,4)19-14)16-10-12-11-17-5-7-18(12)8-6-17/h12-13,16H,5-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine?
(3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine has a molecular weight of 267.42 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine is sourced from PubChem (CID 97106932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).