2-(ethoxycarbonylamino)ethyl methanesulfonate

C6H13NO5S — CID 19775872

IUPAC2-(ethoxycarbonylamino)ethyl methanesulfonate
SMILESCCOC(=O)NCCOS(C)(=O)=O
InChIInChI=1S/C6H13NO5S/c1-3-11-6(8)7-4-5-12-13(2,9)10/h3-5H2,1-2H3,(H,7,8)
InChIKeyOHJJYVJPLFDNIJ-UHFFFAOYSA-N
MW211.24 g/mol
LogP-0.29
Rot. Bonds5

About 2-(ethoxycarbonylamino)ethyl methanesulfonate

2-(ethoxycarbonylamino)ethyl methanesulfonate (PubChem CID 19775872) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(ethoxycarbonylamino)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(ethoxycarbonylamino)ethyl methanesulfonate
PubChem CID19775872
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name2-(ethoxycarbonylamino)ethyl methanesulfonate
SMILESCCOC(=O)NCCOS(C)(=O)=O
InChIInChI=1S/C6H13NO5S/c1-3-11-6(8)7-4-5-12-13(2,9)10/h3-5H2,1-2H3,(H,7,8)
InChIKeyOHJJYVJPLFDNIJ-UHFFFAOYSA-N
XLogP-0.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(2-propan-2-yloxyethyl)carbamate
CID 14496147
ethyl N-[2-(ethoxycarbonylamino)ethoxy]carbamate
CID 71777323
2-(phenoxycarbonylamino)ethyl methanesulfonate
CID 87999644
ethyl N-propylcarbamate
CID 12199
ethane;ethyl N-(2-propoxyethyl)carbamate
CID 167457488
ethyl N-[2-[[(2R)-2-propan-2-ylsulfonylpropanoyl]amino]ethyl]carbamate
CID 97029196
ethyl N-[2-[[(2S)-2-propan-2-ylsulfonylpropanoyl]amino]ethyl]carbamate
CID 97029197
ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate
CID 115901299
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174
2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
ethyl N-[2-[methylsulfonyl(pentyl)amino]ethyl]carbamate
CID 113068338
3-(ethoxycarbonylamino)propyl ethyl carbonate
CID 91713462

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylamino)ethyl methanesulfonate?
The IUPAC name of 2-(ethoxycarbonylamino)ethyl methanesulfonate (CID 19775872) is 2-(ethoxycarbonylamino)ethyl methanesulfonate.
What is the SMILES notation for 2-(ethoxycarbonylamino)ethyl methanesulfonate?
The canonical SMILES for 2-(ethoxycarbonylamino)ethyl methanesulfonate is CCOC(=O)NCCOS(C)(=O)=O.
What is the InChIKey of 2-(ethoxycarbonylamino)ethyl methanesulfonate?
The InChIKey is OHJJYVJPLFDNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5S/c1-3-11-6(8)7-4-5-12-13(2,9)10/h3-5H2,1-2H3,(H,7,8).
What are the key properties of 2-(ethoxycarbonylamino)ethyl methanesulfonate?
2-(ethoxycarbonylamino)ethyl methanesulfonate has a molecular weight of 211.24 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylamino)ethyl methanesulfonate is sourced from PubChem (CID 19775872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).