tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate

C17H23N3O3S — CID 142948923

IUPACtert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCC[C@H]1C#N)c1ccsc1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)23-16(22)19-14(12-6-8-24-11-12)9-15(21)20-7-4-5-13(20)10-18/h6,8,11,13-14H,4-5,7,9H2,1-3H3,(H,19,22)/t13-,14?/m0/s1
InChIKeyFWNXSVGDRCIXIF-LSLKUGRBSA-N
MW349.46 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate

tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate (PubChem CID 142948923) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate
PubChem CID142948923
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCC[C@H]1C#N)c1ccsc1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)23-16(22)19-14(12-6-8-24-11-12)9-15(21)20-7-4-5-13(20)10-18/h6,8,11,13-14H,4-5,7,9H2,1-3H3,(H,19,22)/t13-,14?/m0/s1
InChIKeyFWNXSVGDRCIXIF-LSLKUGRBSA-N
XLogP3.22
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate (CID 142948923) is tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCC[C@H]1C#N)c1ccsc1.
What is the InChIKey of tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate?
The InChIKey is FWNXSVGDRCIXIF-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-17(2,3)23-16(22)19-14(12-6-8-24-11-12)9-15(21)20-7-4-5-13(20)10-18/h6,8,11,13-14H,4-5,7,9H2,1-3H3,(H,19,22)/t13-,14?/m0/s1.
What are the key properties of tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate?
tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate has a molecular weight of 349.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate is sourced from PubChem (CID 142948923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).