methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate

C10H18N2O3S — CID 119320156

IUPACmethyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)C1CCCN1
InChIInChI=1S/C10H18N2O3S/c1-15-9(13)7-16-6-5-12-10(14)8-3-2-4-11-8/h8,11H,2-7H2,1H3,(H,12,14)
InChIKeyLHNLCIFMJTXCJY-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.24
Rot. Bonds6

About methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate

methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate (PubChem CID 119320156) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate
PubChem CID119320156
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)C1CCCN1
InChIInChI=1S/C10H18N2O3S/c1-15-9(13)7-16-6-5-12-10(14)8-3-2-4-11-8/h8,11H,2-7H2,1H3,(H,12,14)
InChIKeyLHNLCIFMJTXCJY-UHFFFAOYSA-N
XLogP-0.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate
CID 119320148
(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 11725207
N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103950540
N-propylpyrrolidine-2-carboxamide
CID 4984185
methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
CID 119320150
N-[4-(2-methoxyethoxy)butyl]pyrrolidine-2-carboxamide
CID 115626529
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 119271907
(2R)-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103795366
(2S)-N-(2-prop-2-enylsulfanylethyl)piperidine-2-carboxamide
CID 103810053
methyl 2-(3-pyrrolidin-2-ylpropylsulfanyl)acetate
CID 62478907
methyl 4-(azepane-2-carbonylamino)butanoate
CID 64562876
(2R)-N-(4-methylsulfanylbutyl)piperidine-2-carboxamide
CID 103812003

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate (CID 119320156) is methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate is COC(=O)CSCCNC(=O)C1CCCN1.
What is the InChIKey of methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate?
The InChIKey is LHNLCIFMJTXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-15-9(13)7-16-6-5-12-10(14)8-3-2-4-11-8/h8,11H,2-7H2,1H3,(H,12,14).
What are the key properties of methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate?
methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate has a molecular weight of 246.33 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate is sourced from PubChem (CID 119320156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).