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

C10H17NO3 — CID 62066543

IUPACmethyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](C)NCC1CCC=CO1
InChIInChI=1S/C10H17NO3/c1-8(10(12)13-2)11-7-9-5-3-4-6-14-9/h4,6,8-9,11H,3,5,7H2,1-2H3/t8-,9?/m0/s1
InChIKeyKPVLMOKZRHINHP-IENPIDJESA-N
MW199.25 g/mol
LogP0.83
Rot. Bonds4

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

methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate (PubChem CID 62066543) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
PubChem CID62066543
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](C)NCC1CCC=CO1
InChIInChI=1S/C10H17NO3/c1-8(10(12)13-2)11-7-9-5-3-4-6-14-9/h4,6,8-9,11H,3,5,7H2,1-2H3/t8-,9?/m0/s1
InChIKeyKPVLMOKZRHINHP-IENPIDJESA-N
XLogP0.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The IUPAC name of methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate (CID 62066543) is methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate is COC(=O)[C@H](C)NCC1CCC=CO1.
What is the InChIKey of methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The InChIKey is KPVLMOKZRHINHP-IENPIDJESA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(10(12)13-2)11-7-9-5-3-4-6-14-9/h4,6,8-9,11H,3,5,7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate has a molecular weight of 199.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate is sourced from PubChem (CID 62066543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).