(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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Related Compounds

N-(2-aminocyclopentyl)cyclopentanecarboxamide
CID 63251373
N-[(1R,2R)-2-aminocyclohexyl]-6-oxopiperidine-3-carboxamide
CID 103805817
(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
CID 140895492
N-(2-ethylcyclohexyl)-4-methoxypyrrolidine-2-carboxamide
CID 61213322
N-(2-aminocycloheptyl)oxane-4-carboxamide
CID 63258152
[(1S,2R)-2-aminocyclohexyl]carbamoylphosphonous acid
CID 70341778
N-(2-aminocyclopentyl)oxane-2-carboxamide
CID 63251301
(2S)-N-(2-aminocycloheptyl)oxolane-2-carboxamide
CID 104856246
N-cyclohexylaziridine-2-carboxamide
CID 142164432
1-[(1R,2R)-2-aminocyclohexyl]-3-cyclobutylurea
CID 102724961
1-(2-aminocyclohexyl)-3-cyclohexylurea
CID 61036875
N-(2-aminocyclohexyl)propanamide
CID 61036997

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).