1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid

C11H19NO2S — CID 164646520

IUPAC1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCCSCC1
InChIInChI=1S/C11H19NO2S/c13-11(14)10-4-1-6-12(10)9-3-2-7-15-8-5-9/h9-10H,1-8H2,(H,13,14)
InChIKeyVSOWSJOZGBJOSX-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.82
Rot. Bonds2

About 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid

1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 164646520) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID164646520
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCCSCC1
InChIInChI=1S/C11H19NO2S/c13-11(14)10-4-1-6-12(10)9-3-2-7-15-8-5-9/h9-10H,1-8H2,(H,13,14)
InChIKeyVSOWSJOZGBJOSX-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-cyclohexylpyrrolidine-2-carboxylic acid;hydrochloride
CID 141195485
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid
CID 65073070
1-(4-propan-2-ylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 65056479
(2R)-1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51980114
(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 51892046
1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51063851
1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid;hydrochloride
CID 126796367
(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 110838436
piperazin-1-yl-[1-(thian-4-yl)pyrrolidin-2-yl]methanone
CID 54981939
1-(1-methylazepan-4-yl)azepane-2-carboxylic acid
CID 65072667

Frequently Asked Questions

What is the IUPAC name of 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid (CID 164646520) is 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C1CCCSCC1.
What is the InChIKey of 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is VSOWSJOZGBJOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c13-11(14)10-4-1-6-12(10)9-3-2-7-15-8-5-9/h9-10H,1-8H2,(H,13,14).
What are the key properties of 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid?
1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 229.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164646520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).