tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate

C17H31NO2 — CID 134963297

IUPACtert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC([C@@H]2CCCN2C(=O)OC(C)(C)C)C[C@H](C)C1
InChIInChI=1S/C17H31NO2/c1-12-9-13(2)11-14(10-12)15-7-6-8-18(15)16(19)20-17(3,4)5/h12-15H,6-11H2,1-5H3/t12-,13+,14?,15-/m0/s1
InChIKeyVATCAYCEMMMRBQ-IXXDHKBRSA-N
MW281.44 g/mol
LogP4.46
Rot. Bonds1

About tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate (PubChem CID 134963297) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate
PubChem CID134963297
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nametert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC([C@@H]2CCCN2C(=O)OC(C)(C)C)C[C@H](C)C1
InChIInChI=1S/C17H31NO2/c1-12-9-13(2)11-14(10-12)15-7-6-8-18(15)16(19)20-17(3,4)5/h12-15H,6-11H2,1-5H3/t12-,13+,14?,15-/m0/s1
InChIKeyVATCAYCEMMMRBQ-IXXDHKBRSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate (CID 134963297) is tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate is C[C@@H]1CC([C@@H]2CCCN2C(=O)OC(C)(C)C)C[C@H](C)C1.
What is the InChIKey of tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate?
The InChIKey is VATCAYCEMMMRBQ-IXXDHKBRSA-N. The full InChI is InChI=1S/C17H31NO2/c1-12-9-13(2)11-14(10-12)15-7-6-8-18(15)16(19)20-17(3,4)5/h12-15H,6-11H2,1-5H3/t12-,13+,14?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134963297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).