(3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid

C11H21N3O4S — CID 140895544

IUPAC(3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid
SMILESN[C@@H]1CCCCC1NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1
InChIInChI=1S/C11H21N3O4S/c12-8-3-1-2-4-9(8)14-11(15)10-5-7(6-13-10)19(16,17)18/h7-10,13H,1-6,12H2,(H,14,15)(H,16,17,18)/t7-,8+,9?,10-/m0/s1
InChIKeyMLVGWQINEJMNGD-WPXGONGXSA-N
MW291.37 g/mol
LogP-1.01
Rot. Bonds3

About (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid

(3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid (PubChem CID 140895544) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name(3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid
PubChem CID140895544
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name(3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid
SMILESN[C@@H]1CCCCC1NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1
InChIInChI=1S/C11H21N3O4S/c12-8-3-1-2-4-9(8)14-11(15)10-5-7(6-13-10)19(16,17)18/h7-10,13H,1-6,12H2,(H,14,15)(H,16,17,18)/t7-,8+,9?,10-/m0/s1
InChIKeyMLVGWQINEJMNGD-WPXGONGXSA-N
XLogP-1.01
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid?
The IUPAC name of (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid (CID 140895544) is (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid.
What is the SMILES notation for (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid?
The canonical SMILES for (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid is N[C@@H]1CCCCC1NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1.
What is the InChIKey of (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid?
The InChIKey is MLVGWQINEJMNGD-WPXGONGXSA-N. The full InChI is InChI=1S/C11H21N3O4S/c12-8-3-1-2-4-9(8)14-11(15)10-5-7(6-13-10)19(16,17)18/h7-10,13H,1-6,12H2,(H,14,15)(H,16,17,18)/t7-,8+,9?,10-/m0/s1.
What are the key properties of (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid?
(3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid has a molecular weight of 291.37 g/mol, XLogP of -1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid is sourced from PubChem (CID 140895544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).