[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid

C13H20N4O6S — CID 90404546

IUPAC[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)O)[C@H](C3OCCCO3)C2)c1
InChIInChI=1S/C13H20N4O6S/c1-16-7-11(14-8-16)24(20,21)17-5-9(10(6-17)15-13(18)19)12-22-3-2-4-23-12/h7-10,12,15H,2-6H2,1H3,(H,18,19)/t9-,10+/m1/s1
InChIKeyRNICQJPNQCRPBT-ZJUUUORDSA-N
MW360.39 g/mol
LogP-0.56
Rot. Bonds4

About [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid

[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid (PubChem CID 90404546) has the molecular formula C13H20N4O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
PubChem CID90404546
Molecular FormulaC13H20N4O6S
Molecular Weight360.39 g/mol
Exact Mass360.11
IUPAC Name[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)O)[C@H](C3OCCCO3)C2)c1
InChIInChI=1S/C13H20N4O6S/c1-16-7-11(14-8-16)24(20,21)17-5-9(10(6-17)15-13(18)19)12-22-3-2-4-23-12/h7-10,12,15H,2-6H2,1H3,(H,18,19)/t9-,10+/m1/s1
InChIKeyRNICQJPNQCRPBT-ZJUUUORDSA-N
XLogP-0.56
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90405790
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
CID 166939431
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
(3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405062
4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide
CID 46213935
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine
CID 90407083
N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 90405513
4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406260
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
CID 90405862
tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653777
2-cyano-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405692

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid (CID 90404546) is [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid is Cn1cnc(S(=O)(=O)N2C[C@H](NC(=O)O)[C@H](C3OCCCO3)C2)c1.
What is the InChIKey of [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid?
The InChIKey is RNICQJPNQCRPBT-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20N4O6S/c1-16-7-11(14-8-16)24(20,21)17-5-9(10(6-17)15-13(18)19)12-22-3-2-4-23-12/h7-10,12,15H,2-6H2,1H3,(H,18,19)/t9-,10+/m1/s1.
What are the key properties of [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid?
[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid has a molecular weight of 360.39 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 90404546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).