tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate

C18H26N2O3S — CID 91552011

IUPACtert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCCSc1ccccc1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N2O3S/c1-5-24-15-9-7-6-8-14(15)16(21)19-13-10-11-20(12-13)17(22)23-18(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeySQZWYCRFELQZPW-ZDUSSCGKSA-N
MW350.48 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 91552011) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID91552011
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Nametert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCCSc1ccccc1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N2O3S/c1-5-24-15-9-7-6-8-14(15)16(21)19-13-10-11-20(12-13)17(22)23-18(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeySQZWYCRFELQZPW-ZDUSSCGKSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate (CID 91552011) is tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate is CCSc1ccccc1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is SQZWYCRFELQZPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-5-24-15-9-7-6-8-14(15)16(21)19-13-10-11-20(12-13)17(22)23-18(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91552011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).