methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride

C12H23ClN2O4 — CID 120922194

IUPACmethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
SMILESCCC(NC(=O)C1(CN)CCOCC1)C(=O)OC.Cl
InChIInChI=1S/C12H22N2O4.ClH/c1-3-9(10(15)17-2)14-11(16)12(8-13)4-6-18-7-5-12;/h9H,3-8,13H2,1-2H3,(H,14,16);1H
InChIKeyFMDNQTZJFLTVGA-UHFFFAOYSA-N
MW294.78 g/mol
LogP0.23
Rot. Bonds5

About methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride

methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride (PubChem CID 120922194) has the molecular formula C12H23ClN2O4 and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
PubChem CID120922194
Molecular FormulaC12H23ClN2O4
Molecular Weight294.78 g/mol
Exact Mass294.13
IUPAC Namemethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
SMILESCCC(NC(=O)C1(CN)CCOCC1)C(=O)OC.Cl
InChIInChI=1S/C12H22N2O4.ClH/c1-3-9(10(15)17-2)14-11(16)12(8-13)4-6-18-7-5-12;/h9H,3-8,13H2,1-2H3,(H,14,16);1H
InChIKeyFMDNQTZJFLTVGA-UHFFFAOYSA-N
XLogP0.23
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
4-(aminomethyl)-N-hexan-3-yloxane-4-carboxamide
CID 62117621
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid
CID 115439531
4-(aminomethyl)-N-(1-hydroxybutan-2-yl)oxane-4-carboxamide
CID 115438973
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 113310101
(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
CID 115439404
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-(3-ethyl-2-hydroxypentyl)oxane-4-carboxamide;hydrochloride
CID 120932439
4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120921735
5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
CID 115439361
2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid
CID 115443955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride?
The IUPAC name of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride (CID 120922194) is methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride.
What is the SMILES notation for methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride?
The canonical SMILES for methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride is CCC(NC(=O)C1(CN)CCOCC1)C(=O)OC.Cl.
What is the InChIKey of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride?
The InChIKey is FMDNQTZJFLTVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.ClH/c1-3-9(10(15)17-2)14-11(16)12(8-13)4-6-18-7-5-12;/h9H,3-8,13H2,1-2H3,(H,14,16);1H.
What are the key properties of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride?
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 0.23, 5 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]butanoate;hydrochloride is sourced from PubChem (CID 120922194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).