(3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid

C17H32N2O3 — CID 169224700

IUPAC(3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@H](C)N1CC1CCOCC1
InChIInChI=1S/C17H32N2O3/c1-12-10-19(16(20)21)15(17(3,4)5)13(2)18(12)11-14-6-8-22-9-7-14/h12-15H,6-11H2,1-5H3,(H,20,21)/t12-,13+,15?/m1/s1
InChIKeyZQMRGAJKKHNZIE-NEJHNUGDSA-N
MW312.45 g/mol
LogP2.90
Rot. Bonds2

About (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid

(3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid (PubChem CID 169224700) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
PubChem CID169224700
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name(3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@H](C)N1CC1CCOCC1
InChIInChI=1S/C17H32N2O3/c1-12-10-19(16(20)21)15(17(3,4)5)13(2)18(12)11-14-6-8-22-9-7-14/h12-15H,6-11H2,1-5H3,(H,20,21)/t12-,13+,15?/m1/s1
InChIKeyZQMRGAJKKHNZIE-NEJHNUGDSA-N
XLogP2.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid (CID 169224700) is (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@H](C)N1CC1CCOCC1.
What is the InChIKey of (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid?
The InChIKey is ZQMRGAJKKHNZIE-NEJHNUGDSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-12-10-19(16(20)21)15(17(3,4)5)13(2)18(12)11-14-6-8-22-9-7-14/h12-15H,6-11H2,1-5H3,(H,20,21)/t12-,13+,15?/m1/s1.
What are the key properties of (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid?
(3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid has a molecular weight of 312.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 169224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).