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

C16H29NO2 — CID 134963296

IUPACtert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H]([C@@H]2CCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO2/c1-12-7-5-8-13(11-12)14-9-6-10-17(14)15(18)19-16(2,3)4/h12-14H,5-11H2,1-4H3/t12-,13+,14+/m1/s1
InChIKeyYUUXCVUNZHVTDI-RDBSUJKOSA-N
MW267.41 g/mol
LogP4.21
Rot. Bonds1

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

tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate (PubChem CID 134963296) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate
PubChem CID134963296
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nametert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H]([C@@H]2CCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO2/c1-12-7-5-8-13(11-12)14-9-6-10-17(14)15(18)19-16(2,3)4/h12-14H,5-11H2,1-4H3/t12-,13+,14+/m1/s1
InChIKeyYUUXCVUNZHVTDI-RDBSUJKOSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.21
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-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate (CID 134963296) is tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate is C[C@@H]1CCC[C@H]([C@@H]2CCCN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate?
The InChIKey is YUUXCVUNZHVTDI-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12-7-5-8-13(11-12)14-9-6-10-17(14)15(18)19-16(2,3)4/h12-14H,5-11H2,1-4H3/t12-,13+,14+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 4.21, 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-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134963296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).