(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate

C14H25NO3 — CID 61303673

IUPAC(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC1CC(OC(=O)[C@@H]2CC(O)CN2)CC(C)(C)C1
InChIInChI=1S/C14H25NO3/c1-9-4-11(7-14(2,3)6-9)18-13(17)12-5-10(16)8-15-12/h9-12,15-16H,4-8H2,1-3H3/t9?,10?,11?,12-/m0/s1
InChIKeyYZDOFLDLZRMPJB-ROAFRPBMSA-N
MW255.36 g/mol
LogP1.47
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate

(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 61303673) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID61303673
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC1CC(OC(=O)[C@@H]2CC(O)CN2)CC(C)(C)C1
InChIInChI=1S/C14H25NO3/c1-9-4-11(7-14(2,3)6-9)18-13(17)12-5-10(16)8-15-12/h9-12,15-16H,4-8H2,1-3H3/t9?,10?,11?,12-/m0/s1
InChIKeyYZDOFLDLZRMPJB-ROAFRPBMSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate (CID 61303673) is (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate is CC1CC(OC(=O)[C@@H]2CC(O)CN2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YZDOFLDLZRMPJB-ROAFRPBMSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9-4-11(7-14(2,3)6-9)18-13(17)12-5-10(16)8-15-12/h9-12,15-16H,4-8H2,1-3H3/t9?,10?,11?,12-/m0/s1.
What are the key properties of (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate?
(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 61303673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).