ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate

C11H21NO4S — CID 81039682

IUPACethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCC1CCCS1(=O)=O
InChIInChI=1S/C11H21NO4S/c1-3-10(11(13)16-4-2)12-8-9-6-5-7-17(9,14)15/h9-10,12H,3-8H2,1-2H3
InChIKeyVFEDHNNLGIPCGD-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.49
Rot. Bonds6

About ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate

ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate (PubChem CID 81039682) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
PubChem CID81039682
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nameethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCC1CCCS1(=O)=O
InChIInChI=1S/C11H21NO4S/c1-3-10(11(13)16-4-2)12-8-9-6-5-7-17(9,14)15/h9-10,12H,3-8H2,1-2H3
InChIKeyVFEDHNNLGIPCGD-UHFFFAOYSA-N
XLogP0.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate
CID 64913476
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide
CID 81040006
ethyl 2-(oxan-4-ylmethylamino)butanoate
CID 64670157
ethyl 2-(thian-2-ylmethylamino)butanoate
CID 80601085
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
CID 81040665
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl 2-[(2-cyclopropyl-2-hydroxyethyl)amino]butanoate
CID 64668765
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate (CID 81039682) is ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate is CCOC(=O)C(CC)NCC1CCCS1(=O)=O.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate?
The InChIKey is VFEDHNNLGIPCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-10(11(13)16-4-2)12-8-9-6-5-7-17(9,14)15/h9-10,12H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate?
ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate has a molecular weight of 263.36 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate is sourced from PubChem (CID 81039682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).