ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate

C7H14N2O4S — CID 7012068

IUPACethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N
InChIInChI=1S/C7H14N2O4S/c1-2-13-7(10)9-6-4-14(11,12)3-5(6)8/h5-6H,2-4,8H2,1H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyZHLPCTGYIDZBNJ-RITPCOANSA-N
MW222.27 g/mol
LogP-1.14
Rot. Bonds2

About ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate

ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 7012068) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate
PubChem CID7012068
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Nameethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N
InChIInChI=1S/C7H14N2O4S/c1-2-13-7(10)9-6-4-14(11,12)3-5(6)8/h5-6H,2-4,8H2,1H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyZHLPCTGYIDZBNJ-RITPCOANSA-N
XLogP-1.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate (CID 7012068) is ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate is CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N.
What is the InChIKey of ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is ZHLPCTGYIDZBNJ-RITPCOANSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-2-13-7(10)9-6-4-14(11,12)3-5(6)8/h5-6H,2-4,8H2,1H3,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate?
ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 222.27 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R,4S)-4-amino-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 7012068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).