3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

C14H24N2O3S — CID 106983968

IUPAC3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)NCC2CCCS2)C1
InChIInChI=1S/C14H24N2O3S/c1-10(2)14(12(17)18)5-6-16(9-14)13(19)15-8-11-4-3-7-20-11/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQAWUBKBQIWSNJL-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.02
Rot. Bonds4

About 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 106983968) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID106983968
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)NCC2CCCS2)C1
InChIInChI=1S/C14H24N2O3S/c1-10(2)14(12(17)18)5-6-16(9-14)13(19)15-8-11-4-3-7-20-11/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQAWUBKBQIWSNJL-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983688
4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80586532
3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 80612003
4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80609398
1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983750
1-[(1-methylpiperidin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983691
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983904
1-[(5-amino-5-oxopentyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106239010
1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983964
1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984719
1-[(4-hydroxycyclohexyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983643

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 106983968) is 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)NCC2CCCS2)C1.
What is the InChIKey of 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QAWUBKBQIWSNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-10(2)14(12(17)18)5-6-16(9-14)13(19)15-8-11-4-3-7-20-11/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).