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

C11H18N2O3S — CID 107297455

IUPAC1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)NCC1CCSC1
InChIInChI=1S/C11H18N2O3S/c14-10(15)9-2-1-4-13(9)11(16)12-6-8-3-5-17-7-8/h8-9H,1-7H2,(H,12,16)(H,14,15)
InChIKeyLMICDKLFIAPPLC-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.00
Rot. Bonds3

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

1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 107297455) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID107297455
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)NCC1CCSC1
InChIInChI=1S/C11H18N2O3S/c14-10(15)9-2-1-4-13(9)11(16)12-6-8-3-5-17-7-8/h8-9H,1-7H2,(H,12,16)(H,14,15)
InChIKeyLMICDKLFIAPPLC-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297606
(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113363940
(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55227623
1-(oxolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 62823489
1-[(3-methylcyclopentyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 107414526
1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350073
3-methyl-N-(thiolan-3-ylmethyl)piperidine-1-carboxamide
CID 107295549
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61191761
2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid
CID 107297364
3-(cyclobutylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61197228
4-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79524794

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 107297455) is 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)NCC1CCSC1.
What is the InChIKey of 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LMICDKLFIAPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-10(15)9-2-1-4-13(9)11(16)12-6-8-3-5-17-7-8/h8-9H,1-7H2,(H,12,16)(H,14,15).
What are the key properties of 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107297455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).