tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate

C16H26N2O2S — CID 129460202

IUPACtert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate
SMILESC[C@@H](c1cccs1)N1CCC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2S/c1-12(14-8-6-10-21-14)18-9-5-7-13(18)11-17-15(19)20-16(2,3)4/h6,8,10,12-13H,5,7,9,11H2,1-4H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyAKYGXHHKHUTHBN-STQMWFEESA-N
MW310.46 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 129460202) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID129460202
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nametert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate
SMILESC[C@@H](c1cccs1)N1CCC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2S/c1-12(14-8-6-10-21-14)18-9-5-7-13(18)11-17-15(19)20-16(2,3)4/h6,8,10,12-13H,5,7,9,11H2,1-4H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyAKYGXHHKHUTHBN-STQMWFEESA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate (CID 129460202) is tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate is C[C@@H](c1cccs1)N1CCC[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is AKYGXHHKHUTHBN-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(14-8-6-10-21-14)18-9-5-7-13(18)11-17-15(19)20-16(2,3)4/h6,8,10,12-13H,5,7,9,11H2,1-4H3,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 310.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 129460202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).