(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid

C13H26N2O2 — CID 166745497

IUPAC(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid
SMILESC[C@H](N)[C@@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1C
InChIInChI=1S/C13H26N2O2/c1-8-10(9(2)14)6-7-15(12(16)17)11(8)13(3,4)5/h8-11H,6-7,14H2,1-5H3,(H,16,17)/t8-,9+,10-,11?/m1/s1
InChIKeyCKHLPJTXJJPHGX-GZBOUJLJSA-N
MW242.36 g/mol
LogP2.38
Rot. Bonds1

About (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid

(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid (PubChem CID 166745497) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid
PubChem CID166745497
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid
SMILESC[C@H](N)[C@@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1C
InChIInChI=1S/C13H26N2O2/c1-8-10(9(2)14)6-7-15(12(16)17)11(8)13(3,4)5/h8-11H,6-7,14H2,1-5H3,(H,16,17)/t8-,9+,10-,11?/m1/s1
InChIKeyCKHLPJTXJJPHGX-GZBOUJLJSA-N
XLogP2.38
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
(3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 155123375
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
CID 87167744
(3R,4R)-4-(1-aminoethyl)-3-methylpiperidine-1-carboxylic acid
CID 166745718
4-(aminomethyl)-2-tert-butyl-3-methoxypiperidine-1-carboxylic acid
CID 66820004
(3S)-2-tert-butyl-3,4-dimethylpiperazine-1-carboxylic acid
CID 66936309
2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 175489037
(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
CID 176886938
(3R,4R)-4-(1-aminoethyl)-3-ethylpiperidine-1-carboxylic acid
CID 166745692
2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid
CID 142685319
2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid (CID 166745497) is (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid is C[C@H](N)[C@@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1C.
What is the InChIKey of (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid?
The InChIKey is CKHLPJTXJJPHGX-GZBOUJLJSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-8-10(9(2)14)6-7-15(12(16)17)11(8)13(3,4)5/h8-11H,6-7,14H2,1-5H3,(H,16,17)/t8-,9+,10-,11?/m1/s1.
What are the key properties of (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid?
(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 166745497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).