methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate

C12H23NO3 — CID 63713446

IUPACmethyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate
SMILESCOC(=O)CC(C)N(C)CC1CCCOC1
InChIInChI=1S/C12H23NO3/c1-10(7-12(14)15-3)13(2)8-11-5-4-6-16-9-11/h10-11H,4-9H2,1-3H3
InChIKeyGIGKQMQLIKVRFM-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.30
Rot. Bonds5

About methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate

methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate (PubChem CID 63713446) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate
PubChem CID63713446
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate
SMILESCOC(=O)CC(C)N(C)CC1CCCOC1
InChIInChI=1S/C12H23NO3/c1-10(7-12(14)15-3)13(2)8-11-5-4-6-16-9-11/h10-11H,4-9H2,1-3H3
InChIKeyGIGKQMQLIKVRFM-UHFFFAOYSA-N
XLogP1.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(oxan-3-ylmethyl)amino]butanehydrazide
CID 63706863
3-[methyl(oxan-3-ylmethyl)amino]butanimidamide
CID 63712398
2-methoxy-N-methyl-N-(oxan-3-ylmethyl)propanamide
CID 115618168
ethyl 3-[methyl(oxan-4-ylmethyl)amino]butanoate
CID 63711538
2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid
CID 64705224
methyl 5-[1-[methyl(oxan-3-ylmethyl)amino]ethyl]furan-2-carboxylate
CID 79091127
propan-2-yl N-methyl-N-(oxan-3-ylmethyl)carbamate
CID 116656071
2-N-ethyl-3-N-methyl-3-N-(oxan-3-ylmethyl)butane-2,3-diamine
CID 63727178
3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine
CID 63708130
3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
CID 110837484
3-methyl-2-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
CID 110837478
2-N-methyl-2-N-(oxan-3-ylmethyl)-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 63705999

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate?
The IUPAC name of methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate (CID 63713446) is methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate.
What is the SMILES notation for methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate?
The canonical SMILES for methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate is COC(=O)CC(C)N(C)CC1CCCOC1.
What is the InChIKey of methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate?
The InChIKey is GIGKQMQLIKVRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(7-12(14)15-3)13(2)8-11-5-4-6-16-9-11/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate?
methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate is sourced from PubChem (CID 63713446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).