methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate

C10H17NO4S — CID 63166297

IUPACmethyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate
SMILESCOC(=O)C1(NCC2CC2)CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO4S/c1-15-9(12)10(11-6-8-2-3-8)4-5-16(13,14)7-10/h8,11H,2-7H2,1H3
InChIKeyUZESSRQHLPHBSN-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.28
Rot. Bonds4

About methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate

methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate (PubChem CID 63166297) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate
PubChem CID63166297
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namemethyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate
SMILESCOC(=O)C1(NCC2CC2)CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO4S/c1-15-9(12)10(11-6-8-2-3-8)4-5-16(13,14)7-10/h8,11H,2-7H2,1H3
InChIKeyUZESSRQHLPHBSN-UHFFFAOYSA-N
XLogP-0.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate?
The IUPAC name of methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate (CID 63166297) is methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate is COC(=O)C1(NCC2CC2)CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate?
The InChIKey is UZESSRQHLPHBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-15-9(12)10(11-6-8-2-3-8)4-5-16(13,14)7-10/h8,11H,2-7H2,1H3.
What are the key properties of methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate?
methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate has a molecular weight of 247.32 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 63166297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).