tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate

C14H27NO4S — CID 103773648

IUPACtert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate
SMILESCC(C)S(=O)(=O)CCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO4S/c1-11(2)20(17,18)10-9-15-8-6-7-12(15)13(16)19-14(3,4)5/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyOQLXHJYKXBMGGL-LBPRGKRZSA-N
MW305.44 g/mol
LogP1.62
Rot. Bonds5

About tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate (PubChem CID 103773648) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate
PubChem CID103773648
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Nametert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate
SMILESCC(C)S(=O)(=O)CCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO4S/c1-11(2)20(17,18)10-9-15-8-6-7-12(15)13(16)19-14(3,4)5/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyOQLXHJYKXBMGGL-LBPRGKRZSA-N
XLogP1.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
CID 81002807
tert-butyl 1-propylpyrrolidine-2-carboxylate
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tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide
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tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
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CID 81002230
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
CID 81001922
tert-butyl (2R)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 80710341
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
tert-butyl (2R)-1-(3-methoxy-3-methylbutyl)pyrrolidine-2-carboxylate
CID 102977800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate (CID 103773648) is tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate is CC(C)S(=O)(=O)CCN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate?
The InChIKey is OQLXHJYKXBMGGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-11(2)20(17,18)10-9-15-8-6-7-12(15)13(16)19-14(3,4)5/h11-12H,6-10H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate has a molecular weight of 305.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 103773648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).