methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate

C11H19NO3 — CID 62064739

IUPACmethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCC1CCC=CO1
InChIInChI=1S/C11H19NO3/c1-14-11(13)6-4-7-12-9-10-5-2-3-8-15-10/h3,8,10,12H,2,4-7,9H2,1H3
InChIKeyQVNFTGAKSGTJRJ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.22
Rot. Bonds6

About methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate

methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate (PubChem CID 62064739) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
PubChem CID62064739
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCC1CCC=CO1
InChIInChI=1S/C11H19NO3/c1-14-11(13)6-4-7-12-9-10-5-2-3-8-15-10/h3,8,10,12H,2,4-7,9H2,1H3
InChIKeyQVNFTGAKSGTJRJ-UHFFFAOYSA-N
XLogP1.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)acetate
CID 19070281
4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanamide
CID 62064413
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxybutan-1-amine
CID 62064433
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylpropanoate
CID 62064731
4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid
CID 62064740
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065106
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065108
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methoxyethanamine
CID 62065419
methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065434
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid
CID 62065435
ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065473
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)acetate
CID 62065769

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate?
The IUPAC name of methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate (CID 62064739) is methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate is COC(=O)CCCNCC1CCC=CO1.
What is the InChIKey of methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate?
The InChIKey is QVNFTGAKSGTJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-14-11(13)6-4-7-12-9-10-5-2-3-8-15-10/h3,8,10,12H,2,4-7,9H2,1H3.
What are the key properties of methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate?
methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate has a molecular weight of 213.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate is sourced from PubChem (CID 62064739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).