ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate

C14H31NO4 — CID 143528208

IUPACethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate
SMILESCC.CC.COC(=O)CCCNCCCC(=O)OC
InChIInChI=1S/C10H19NO4.2C2H6/c1-14-9(12)5-3-7-11-8-4-6-10(13)15-2;2*1-2/h11H,3-8H2,1-2H3;2*1-2H3
InChIKeyVEECXFJSRWOFAX-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.53
Rot. Bonds8

About ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate

ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate (PubChem CID 143528208) has the molecular formula C14H31NO4 and a molecular weight of 277.40 g/mol. Its IUPAC name is ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate.

Molecular Properties

Compound Nameethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate
PubChem CID143528208
Molecular FormulaC14H31NO4
Molecular Weight277.40 g/mol
Exact Mass277.23
IUPAC Nameethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate
SMILESCC.CC.COC(=O)CCCNCCCC(=O)OC
InChIInChI=1S/C10H19NO4.2C2H6/c1-14-9(12)5-3-7-11-8-4-6-10(13)15-2;2*1-2/h11H,3-8H2,1-2H3;2*1-2H3
InChIKeyVEECXFJSRWOFAX-UHFFFAOYSA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methylaminobutanoate
CID 1550042
4-Methylaminobutyrate
CID 9543115
1,1-Dimethylethyl 4-(methylamino)butanoate
CID 14760314
Methyl 4-(methylamino)butanoate hydrochloride
CID 21932544
Methyl 4-(methylamino)butanoate
CID 14769104
Methyl 4-(diethylamino)butanoate--hydrogen bromide (1/1)
CID 44909
Methyl 4-(ethylamino)butanoate hydrochloride
CID 118798526
Ethyl 4-[(2-ethoxy-2-oxoethyl)amino]butanoate
CID 10706072
Methyl 4-acetamidobutyrate
CID 12806311
Methyl 4-(methoxycarbonylamino)butanoate
CID 10954031
Ethyl 4-(methylamino)butanoate
CID 14177892
4-(3-Methoxycarbonyl-propylamino)-butyric acid methyl ester
CID 54310204

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate?
The IUPAC name of ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate (CID 143528208) is ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate.
What is the SMILES notation for ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate?
The canonical SMILES for ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate is CC.CC.COC(=O)CCCNCCCC(=O)OC.
What is the InChIKey of ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate?
The InChIKey is VEECXFJSRWOFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.2C2H6/c1-14-9(12)5-3-7-11-8-4-6-10(13)15-2;2*1-2/h11H,3-8H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate?
ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate has a molecular weight of 277.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(4-methoxy-4-oxobutyl)amino]butanoate is sourced from PubChem (CID 143528208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).