1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

C14H26N2O3S — CID 63958831

IUPAC1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)NCC(C)CSC)C1
InChIInChI=1S/C14H26N2O3S/c1-4-5-14(12(17)18)6-7-16(10-14)13(19)15-8-11(2)9-20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyYPBXJSHWSDWIGQ-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.27
Rot. Bonds7

About 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63958831) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63958831
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)NCC(C)CSC)C1
InChIInChI=1S/C14H26N2O3S/c1-4-5-14(12(17)18)6-7-16(10-14)13(19)15-8-11(2)9-20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyYPBXJSHWSDWIGQ-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 63959438
1-[2-(dimethylamino)propylcarbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63147880
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983904
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
3-ethyl-1-[(3-methoxy-2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63148190
1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 115986528
1-[3-(methylamino)propylcarbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149331
1-(3-methylpentan-2-ylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147482
1-[2-(dimethylamino)ethylcarbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55164801
1-[(3-amino-3-oxopropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149101
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149281

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63958831) is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)NCC(C)CSC)C1.
What is the InChIKey of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is YPBXJSHWSDWIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-5-14(12(17)18)6-7-16(10-14)13(19)15-8-11(2)9-20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63958831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).