tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate

C16H32N2O4S — CID 107244540

IUPACtert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)CC(C)NCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O4S/c1-6-23(20,21)12-13(2)17-10-9-14-8-7-11-18(14)15(19)22-16(3,4)5/h13-14,17H,6-12H2,1-5H3
InChIKeyQMHUORKNVCOAAA-UHFFFAOYSA-N
MW348.51 g/mol
LogP2.19
Rot. Bonds7

About tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244540) has the molecular formula C16H32N2O4S and a molecular weight of 348.51 g/mol. Its IUPAC name is tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107244540
Molecular FormulaC16H32N2O4S
Molecular Weight348.51 g/mol
Exact Mass348.21
IUPAC Nametert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)CC(C)NCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O4S/c1-6-23(20,21)12-13(2)17-10-9-14-8-7-11-18(14)15(19)22-16(3,4)5/h13-14,17H,6-12H2,1-5H3
InChIKeyQMHUORKNVCOAAA-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[3-(propan-2-ylamino)propyl]piperidine-1-carboxylate
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tert-butyl 2-[2-(cyclohexylamino)ethyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl 2-[2-[1-(furan-3-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
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CID 22620198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate (CID 107244540) is tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate is CCS(=O)(=O)CC(C)NCCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is QMHUORKNVCOAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4S/c1-6-23(20,21)12-13(2)17-10-9-14-8-7-11-18(14)15(19)22-16(3,4)5/h13-14,17H,6-12H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 348.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).