tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate

C23H30N2O5S — CID 166967917

IUPACtert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)ccc1OCc1ccccc1
InChIInChI=1S/C23H30N2O5S/c1-17-14-20(10-11-21(17)29-16-18-8-6-5-7-9-18)31(27,28)24-19-12-13-25(15-19)22(26)30-23(2,3)4/h5-11,14,19,24H,12-13,15-16H2,1-4H3/t19-/m0/s1
InChIKeyXPDFDCGEBJNEEI-IBGZPJMESA-N
MW446.57 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 166967917) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID166967917
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Nametert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)ccc1OCc1ccccc1
InChIInChI=1S/C23H30N2O5S/c1-17-14-20(10-11-21(17)29-16-18-8-6-5-7-9-18)31(27,28)24-19-12-13-25(15-19)22(26)30-23(2,3)4/h5-11,14,19,24H,12-13,15-16H2,1-4H3/t19-/m0/s1
InChIKeyXPDFDCGEBJNEEI-IBGZPJMESA-N
XLogP3.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate (CID 166967917) is tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate is Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is XPDFDCGEBJNEEI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17-14-20(10-11-21(17)29-16-18-8-6-5-7-9-18)31(27,28)24-19-12-13-25(15-19)22(26)30-23(2,3)4/h5-11,14,19,24H,12-13,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166967917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).