ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate

C12H22N2O4 — CID 114949038

IUPACethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N(C)CC1(O)CCCC1
InChIInChI=1S/C12H22N2O4/c1-3-18-11(16)9(13)10(15)14(2)8-12(17)6-4-5-7-12/h9,17H,3-8,13H2,1-2H3
InChIKeyIIQRGLXYIWMUHD-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.36
Rot. Bonds5

About ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate

ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate (PubChem CID 114949038) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate
PubChem CID114949038
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N(C)CC1(O)CCCC1
InChIInChI=1S/C12H22N2O4/c1-3-18-11(16)9(13)10(15)14(2)8-12(17)6-4-5-7-12/h9,17H,3-8,13H2,1-2H3
InChIKeyIIQRGLXYIWMUHD-UHFFFAOYSA-N
XLogP-0.36
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate (CID 114949038) is ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)N(C)CC1(O)CCCC1.
What is the InChIKey of ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate?
The InChIKey is IIQRGLXYIWMUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-18-11(16)9(13)10(15)14(2)8-12(17)6-4-5-7-12/h9,17H,3-8,13H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate?
ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate has a molecular weight of 258.32 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(1-hydroxycyclopentyl)methyl-methylamino]-3-oxopropanoate is sourced from PubChem (CID 114949038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).