3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C14H24N2O3S — CID 80744572

IUPAC3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2(C)CCCS2)C1
InChIInChI=1S/C14H24N2O3S/c1-3-14(11(17)18)6-7-16(10-14)12(19)15-9-13(2)5-4-8-20-13/h3-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyUTTXPUPZVHAFSD-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.17
Rot. Bonds4

About 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 80744572) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID80744572
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2(C)CCCS2)C1
InChIInChI=1S/C14H24N2O3S/c1-3-14(11(17)18)6-7-16(10-14)12(19)15-9-13(2)5-4-8-20-13/h3-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyUTTXPUPZVHAFSD-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[(1-methylcyclopentyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63829635
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79350941
3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79559362
3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147259
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 113488071
1-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 106279301
1-[(2-ethoxy-2-methylpropyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 114943511
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 80744572) is 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCC2(C)CCCS2)C1.
What is the InChIKey of 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UTTXPUPZVHAFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-3-14(11(17)18)6-7-16(10-14)12(19)15-9-13(2)5-4-8-20-13/h3-10H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 80744572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).