tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate

C18H26N2O2S — CID 14082895

IUPACtert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=S)N1CCCC1
InChIInChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)19-15(13-14-9-5-4-6-10-14)16(23)20-11-7-8-12-20/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyHTBOVAIZEKLASI-HNNXBMFYSA-N
MW334.49 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate

tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate (PubChem CID 14082895) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate
PubChem CID14082895
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Nametert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=S)N1CCCC1
InChIInChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)19-15(13-14-9-5-4-6-10-14)16(23)20-11-7-8-12-20/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyHTBOVAIZEKLASI-HNNXBMFYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate (CID 14082895) is tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=S)N1CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate?
The InChIKey is HTBOVAIZEKLASI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)19-15(13-14-9-5-4-6-10-14)16(23)20-11-7-8-12-20/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate has a molecular weight of 334.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate is sourced from PubChem (CID 14082895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).