tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate

C16H29NO3 — CID 162413842

IUPACtert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC([C@@H]2CCCN2C(=O)OC(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C16H29NO3/c1-11-9-13(10-12(2)19-11)14-7-6-8-17(14)15(18)20-16(3,4)5/h11-14H,6-10H2,1-5H3/t11-,12+,13?,14-/m0/s1
InChIKeyMBQSFLMAXGEVIR-PIGZVRMJSA-N
MW283.41 g/mol
LogP3.59
Rot. Bonds1

About tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate (PubChem CID 162413842) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate
PubChem CID162413842
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC([C@@H]2CCCN2C(=O)OC(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C16H29NO3/c1-11-9-13(10-12(2)19-11)14-7-6-8-17(14)15(18)20-16(3,4)5/h11-14H,6-10H2,1-5H3/t11-,12+,13?,14-/m0/s1
InChIKeyMBQSFLMAXGEVIR-PIGZVRMJSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate (CID 162413842) is tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate is C[C@@H]1CC([C@@H]2CCCN2C(=O)OC(C)(C)C)C[C@H](C)O1.
What is the InChIKey of tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is MBQSFLMAXGEVIR-PIGZVRMJSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11-9-13(10-12(2)19-11)14-7-6-8-17(14)15(18)20-16(3,4)5/h11-14H,6-10H2,1-5H3/t11-,12+,13?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162413842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).