4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C16H20N2O5S — CID 146131022

IUPAC4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C(=O)O)cc2c1CCCC2
InChIInChI=1S/C16H20N2O5S/c17-15(19)13-6-3-7-18(13)24(22,23)14-9-11(16(20)21)8-10-4-1-2-5-12(10)14/h8-9,13H,1-7H2,(H2,17,19)(H,20,21)/t13-/m1/s1
InChIKeyVKFKVWKPIDLEML-CYBMUJFWSA-N
MW352.41 g/mol
LogP0.90
Rot. Bonds4

About 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 146131022) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID146131022
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C(=O)O)cc2c1CCCC2
InChIInChI=1S/C16H20N2O5S/c17-15(19)13-6-3-7-18(13)24(22,23)14-9-11(16(20)21)8-10-4-1-2-5-12(10)14/h8-9,13H,1-7H2,(H2,17,19)(H,20,21)/t13-/m1/s1
InChIKeyVKFKVWKPIDLEML-CYBMUJFWSA-N
XLogP0.90
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 146131022) is 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C(=O)O)cc2c1CCCC2.
What is the InChIKey of 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is VKFKVWKPIDLEML-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O5S/c17-15(19)13-6-3-7-18(13)24(22,23)14-9-11(16(20)21)8-10-4-1-2-5-12(10)14/h8-9,13H,1-7H2,(H2,17,19)(H,20,21)/t13-/m1/s1.
What are the key properties of 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 146131022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).