(3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate

C16H28N2O6 — CID 135231616

IUPAC(3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate
SMILESCCC1(COC(=O)CCN)COC(=O)CCN(C)CCC(=O)OC1
InChIInChI=1S/C16H28N2O6/c1-3-16(10-22-13(19)4-7-17)11-23-14(20)5-8-18(2)9-6-15(21)24-12-16/h3-12,17H2,1-2H3
InChIKeyBQBZWBUOSNRGAG-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.09
Rot. Bonds5

About (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate

(3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate (PubChem CID 135231616) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate.

Molecular Properties

Compound Name(3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate
PubChem CID135231616
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name(3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate
SMILESCCC1(COC(=O)CCN)COC(=O)CCN(C)CCC(=O)OC1
InChIInChI=1S/C16H28N2O6/c1-3-16(10-22-13(19)4-7-17)11-23-14(20)5-8-18(2)9-6-15(21)24-12-16/h3-12,17H2,1-2H3
InChIKeyBQBZWBUOSNRGAG-UHFFFAOYSA-N
XLogP0.09
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate?
The IUPAC name of (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate (CID 135231616) is (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate.
What is the SMILES notation for (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate?
The canonical SMILES for (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate is CCC1(COC(=O)CCN)COC(=O)CCN(C)CCC(=O)OC1.
What is the InChIKey of (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate?
The InChIKey is BQBZWBUOSNRGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-3-16(10-22-13(19)4-7-17)11-23-14(20)5-8-18(2)9-6-15(21)24-12-16/h3-12,17H2,1-2H3.
What are the key properties of (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate?
(3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate has a molecular weight of 344.41 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-9-methyl-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl)methyl 3-aminopropanoate is sourced from PubChem (CID 135231616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).