(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid

C8H11N3O4S — CID 129369823

IUPAC(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C8H11N3O4S/c12-8(13)6-1-2-11(4-6)16(14,15)7-3-9-5-10-7/h3,5-6H,1-2,4H2,(H,9,10)(H,12,13)/t6-/m0/s1
InChIKeyCWWNMCMXUHOUCY-LURJTMIESA-N
MW245.26 g/mol
LogP-0.50
Rot. Bonds3

About (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid

(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 129369823) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID129369823
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C8H11N3O4S/c12-8(13)6-1-2-11(4-6)16(14,15)7-3-9-5-10-7/h3,5-6H,1-2,4H2,(H,9,10)(H,12,13)/t6-/m0/s1
InChIKeyCWWNMCMXUHOUCY-LURJTMIESA-N
XLogP-0.50
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-imidazol-5-ylsulfonyl)pyrrolidin-3-yl]acetamide
CID 113402571
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 20856427
(2R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-2-carboxylic acid
CID 79034784
1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106670954
3-ethyl-1-(1H-imidazol-5-ylsulfonyl)piperidin-4-amine
CID 81457675
2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198042
3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine
CID 80676122
(4-benzylpiperazin-1-yl)-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone
CID 5307287
1-(1H-imidazol-5-ylsulfonyl)-N-(2-methylcyclohexyl)piperidine-3-carboxamide
CID 20862166
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119963875
1-(1H-imidazol-5-ylsulfonyl)-N-(2-methylphenyl)piperidine-3-carboxamide
CID 5308672
3-(bromomethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine
CID 80675450

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid (CID 129369823) is (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CWWNMCMXUHOUCY-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3O4S/c12-8(13)6-1-2-11(4-6)16(14,15)7-3-9-5-10-7/h3,5-6H,1-2,4H2,(H,9,10)(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129369823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).