methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate

C12H24N2O3 — CID 55152396

IUPACmethyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
SMILESCOC(=O)C(C)(N)CCN1CCCOC(C)C1
InChIInChI=1S/C12H24N2O3/c1-10-9-14(6-4-8-17-10)7-5-12(2,13)11(15)16-3/h10H,4-9,13H2,1-3H3
InChIKeyMQNOEMWYOJWVPA-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.38
Rot. Bonds4

About methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate

methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate (PubChem CID 55152396) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
PubChem CID55152396
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
SMILESCOC(=O)C(C)(N)CCN1CCCOC(C)C1
InChIInChI=1S/C12H24N2O3/c1-10-9-14(6-4-8-17-10)7-5-12(2,13)11(15)16-3/h10H,4-9,13H2,1-3H3
InChIKeyMQNOEMWYOJWVPA-UHFFFAOYSA-N
XLogP0.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butanoate
CID 62973498
methyl 2-(ethylamino)-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 62973499
ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate
CID 62973496
methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate
CID 63151003
2-methyl-4-(2-methylmorpholin-4-yl)butan-2-amine
CID 64678329
4-(2-methyl-1,4-oxazepan-4-yl)butanehydrazide
CID 63583172
2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanamide
CID 62974573
2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid
CID 62974040
ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 55145486
methyl 2-amino-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbutanoate
CID 63971410
ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid
CID 62972400

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate (CID 55152396) is methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate is COC(=O)C(C)(N)CCN1CCCOC(C)C1.
What is the InChIKey of methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate?
The InChIKey is MQNOEMWYOJWVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-10-9-14(6-4-8-17-10)7-5-12(2,13)11(15)16-3/h10H,4-9,13H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate?
methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate has a molecular weight of 244.33 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate is sourced from PubChem (CID 55152396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).