methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate

C16H23NO4S — CID 92579126

IUPACmethyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC(C)C)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO4S/c1-12(2)9-17-10-14(16(18)21-3)15(11-17)22(19,20)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyOHILPTHIFOQKFA-HUUCEWRRSA-N
MW325.43 g/mol
LogP1.59
Rot. Bonds5

About methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate (PubChem CID 92579126) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate
PubChem CID92579126
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC(C)C)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO4S/c1-12(2)9-17-10-14(16(18)21-3)15(11-17)22(19,20)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyOHILPTHIFOQKFA-HUUCEWRRSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate (CID 92579126) is methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(CC(C)C)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate?
The InChIKey is OHILPTHIFOQKFA-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12(2)9-17-10-14(16(18)21-3)15(11-17)22(19,20)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 92579126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).