methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate

C12H16N2O4S — CID 18638493

IUPACmethyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](N)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)11-7-9(13)8-14(11)19(16,17)10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/t9-,11+/m0/s1
InChIKeySGIHKCFPWQGKLE-GXSJLCMTSA-N
MW284.34 g/mol
LogP-0.05
Rot. Bonds3

About methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate

methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate (PubChem CID 18638493) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
PubChem CID18638493
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](N)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)11-7-9(13)8-14(11)19(16,17)10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/t9-,11+/m0/s1
InChIKeySGIHKCFPWQGKLE-GXSJLCMTSA-N
XLogP-0.05
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate (CID 18638493) is methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](N)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is SGIHKCFPWQGKLE-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-12(15)11-7-9(13)8-14(11)19(16,17)10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/t9-,11+/m0/s1.
What are the key properties of methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 284.34 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 18638493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).