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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Related Compounds

methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
CID 63166569
methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate
CID 66190501
methyl 4-(cyclopropylmethylamino)-1-propylpiperidine-4-carboxylate
CID 54894020
methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate
CID 65076110
methyl 3-(cyclopropylmethylamino)-2-methyloxolane-3-carboxylate
CID 82719303
methyl 1-(cyclopropylmethylamino)-2,2-dimethylcyclopentane-1-carboxylate
CID 79857506
methyl 6-bromo-2-(cyclopropylmethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630814
methyl 2-(cyclopropylmethylamino)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 115510796
1-(cyclopropylmethylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 61001600
methyl 4-ethyl-1-(ethylamino)cyclohexane-1-carboxylate
CID 60787527
3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile
CID 63922865
methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 66438710

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).