methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate

C14H27NO3 — CID 65052374

IUPACmethyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate
SMILESCOC(=O)CCOC1(CN)CCC(C(C)C)CC1
InChIInChI=1S/C14H27NO3/c1-11(2)12-4-7-14(10-15,8-5-12)18-9-6-13(16)17-3/h11-12H,4-10,15H2,1-3H3
InChIKeyAXFZUVLYXXNBIJ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.11
Rot. Bonds6

About methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate

methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate (PubChem CID 65052374) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate
PubChem CID65052374
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate
SMILESCOC(=O)CCOC1(CN)CCC(C(C)C)CC1
InChIInChI=1S/C14H27NO3/c1-11(2)12-4-7-14(10-15,8-5-12)18-9-6-13(16)17-3/h11-12H,4-10,15H2,1-3H3
InChIKeyAXFZUVLYXXNBIJ-UHFFFAOYSA-N
XLogP2.11
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate?
The IUPAC name of methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate (CID 65052374) is methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate.
What is the SMILES notation for methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate?
The canonical SMILES for methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate is COC(=O)CCOC1(CN)CCC(C(C)C)CC1.
What is the InChIKey of methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate?
The InChIKey is AXFZUVLYXXNBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(2)12-4-7-14(10-15,8-5-12)18-9-6-13(16)17-3/h11-12H,4-10,15H2,1-3H3.
What are the key properties of methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate?
methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate has a molecular weight of 257.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]oxypropanoate is sourced from PubChem (CID 65052374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).