methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate

C11H20N2O4 — CID 115439497

IUPACmethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1(CN)CCOCC1
InChIInChI=1S/C11H20N2O4/c1-8(9(14)16-2)13-10(15)11(7-12)3-5-17-6-4-11/h8H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyDTNPYHYSTLORJZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.58
Rot. Bonds4

About methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate

methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate (PubChem CID 115439497) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
PubChem CID115439497
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Namemethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1(CN)CCOCC1
InChIInChI=1S/C11H20N2O4/c1-8(9(14)16-2)13-10(15)11(7-12)3-5-17-6-4-11/h8H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyDTNPYHYSTLORJZ-UHFFFAOYSA-N
XLogP-0.58
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
CID 120922194
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
4-(aminomethyl)-N-(6-methylheptan-2-yl)oxane-4-carboxamide;hydrochloride
CID 120917393
4-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115439766
4-(aminomethyl)-N-hexan-3-yloxane-4-carboxamide
CID 62117621
(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
CID 115439404
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid
CID 115439531
4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120921735
4-(aminomethyl)-N-(1-hydroxybutan-2-yl)oxane-4-carboxamide
CID 115438973
4-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]oxane-4-carboxamide
CID 115439786
4-(aminomethyl)-N-[1-(2-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115439459
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate (CID 115439497) is methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)C1(CN)CCOCC1.
What is the InChIKey of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate?
The InChIKey is DTNPYHYSTLORJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-8(9(14)16-2)13-10(15)11(7-12)3-5-17-6-4-11/h8H,3-7,12H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate?
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate has a molecular weight of 244.29 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 115439497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).