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

C10H17NO3 — CID 62065434

IUPACmethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
SMILESCOC(=O)CCNCC1CCC=CO1
InChIInChI=1S/C10H17NO3/c1-13-10(12)5-6-11-8-9-4-2-3-7-14-9/h3,7,9,11H,2,4-6,8H2,1H3
InChIKeyKGXAPHHKTNRJSZ-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.83
Rot. Bonds5

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

methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate (PubChem CID 62065434) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
PubChem CID62065434
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
SMILESCOC(=O)CCNCC1CCC=CO1
InChIInChI=1S/C10H17NO3/c1-13-10(12)5-6-11-8-9-4-2-3-7-14-9/h3,7,9,11H,2,4-6,8H2,1H3
InChIKeyKGXAPHHKTNRJSZ-UHFFFAOYSA-N
XLogP0.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.83
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

3-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)propanoic acid
CID 122010998
3-cyclopentyl-N-(3,4-dihydro-2H-pyran-2-ylmethyl)propan-1-amine
CID 107094618
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-phenylacetate
CID 55036207
methyl 3-(aziridin-2-ylmethylamino)propanoate
CID 15556077
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720114
methyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 10909671
1-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]cycloheptan-1-ol
CID 65123371
methyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107131384
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 55030405
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
CID 62504015
methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate
CID 125474628
O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate
CID 54250960

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate (CID 62065434) is methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate is COC(=O)CCNCC1CCC=CO1.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The InChIKey is KGXAPHHKTNRJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-13-10(12)5-6-11-8-9-4-2-3-7-14-9/h3,7,9,11H,2,4-6,8H2,1H3.
What are the key properties of methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate has a molecular weight of 199.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate is sourced from PubChem (CID 62065434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).