[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid

C14H22N4O5S — CID 90405243

IUPAC[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)O)[C@@H](C3CCCCO3)C2)c1
InChIInChI=1S/C14H22N4O5S/c1-17-8-13(15-9-17)24(21,22)18-6-10(11(7-18)16-14(19)20)12-4-2-3-5-23-12/h8-12,16H,2-7H2,1H3,(H,19,20)/t10-,11-,12?/m0/s1
InChIKeyNHTGQYKNHDSGEX-NDQFZYFBSA-N
MW358.42 g/mol
LogP0.25
Rot. Bonds4

About [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid

[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 90405243) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID90405243
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)O)[C@@H](C3CCCCO3)C2)c1
InChIInChI=1S/C14H22N4O5S/c1-17-8-13(15-9-17)24(21,22)18-6-10(11(7-18)16-14(19)20)12-4-2-3-5-23-12/h8-12,16H,2-7H2,1H3,(H,19,20)/t10-,11-,12?/m0/s1
InChIKeyNHTGQYKNHDSGEX-NDQFZYFBSA-N
XLogP0.25
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid (CID 90405243) is [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid is Cn1cnc(S(=O)(=O)N2C[C@H](NC(=O)O)[C@@H](C3CCCCO3)C2)c1.
What is the InChIKey of [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is NHTGQYKNHDSGEX-NDQFZYFBSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-17-8-13(15-9-17)24(21,22)18-6-10(11(7-18)16-14(19)20)12-4-2-3-5-23-12/h8-12,16H,2-7H2,1H3,(H,19,20)/t10-,11-,12?/m0/s1.
What are the key properties of [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid?
[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 358.42 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 90405243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).