methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate

C11H17NO3S — CID 99981906

IUPACmethyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C11H17NO3S/c1-15-10(13)7-16-9-4-5-12(6-9)11(14)8-2-3-8/h8-9H,2-7H2,1H3/t9-/m0/s1
InChIKeyFVNVYSUDNMCPNF-VIFPVBQESA-N
MW243.33 g/mol
LogP0.90
Rot. Bonds4

About methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99981906) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99981906
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namemethyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C11H17NO3S/c1-15-10(13)7-16-9-4-5-12(6-9)11(14)8-2-3-8/h8-9H,2-7H2,1H3/t9-/m0/s1
InChIKeyFVNVYSUDNMCPNF-VIFPVBQESA-N
XLogP0.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 99981906) is methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(C(=O)C2CC2)C1.
What is the InChIKey of methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is FVNVYSUDNMCPNF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO3S/c1-15-10(13)7-16-9-4-5-12(6-9)11(14)8-2-3-8/h8-9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 243.33 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99981906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).