methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate

C12H23NO3 — CID 66097448

IUPACmethyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate
SMILESCOC(=O)CC1(CN)CCOC(C(C)C)C1
InChIInChI=1S/C12H23NO3/c1-9(2)10-6-12(8-13,4-5-16-10)7-11(14)15-3/h9-10H,4-8,13H2,1-3H3
InChIKeyDHJVQHBHWYNNAL-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.33
Rot. Bonds4

About methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate

methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate (PubChem CID 66097448) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate
PubChem CID66097448
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate
SMILESCOC(=O)CC1(CN)CCOC(C(C)C)C1
InChIInChI=1S/C12H23NO3/c1-9(2)10-6-12(8-13,4-5-16-10)7-11(14)15-3/h9-10H,4-8,13H2,1-3H3
InChIKeyDHJVQHBHWYNNAL-UHFFFAOYSA-N
XLogP1.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate (CID 66097448) is methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate is COC(=O)CC1(CN)CCOC(C(C)C)C1.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate?
The InChIKey is DHJVQHBHWYNNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)10-6-12(8-13,4-5-16-10)7-11(14)15-3/h9-10H,4-8,13H2,1-3H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate?
methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate has a molecular weight of 229.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-propan-2-yloxan-4-yl]acetate is sourced from PubChem (CID 66097448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).