(2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid

C12H21NO3 — CID 87201609

IUPAC(2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@](C=O)(C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-9-5-6-12(8-14,11(2,3)4)13(7-9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyLXTZQTXCXSARPG-CABZTGNLSA-N
MW227.30 g/mol
LogP2.38
Rot. Bonds1

About (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid

(2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid (PubChem CID 87201609) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid
PubChem CID87201609
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@](C=O)(C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-9-5-6-12(8-14,11(2,3)4)13(7-9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyLXTZQTXCXSARPG-CABZTGNLSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid (CID 87201609) is (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid is C[C@H]1CC[C@](C=O)(C(C)(C)C)N(C(=O)O)C1.
What is the InChIKey of (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid?
The InChIKey is LXTZQTXCXSARPG-CABZTGNLSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-5-6-12(8-14,11(2,3)4)13(7-9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t9-,12-/m0/s1.
What are the key properties of (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid?
(2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-tert-butyl-2-formyl-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87201609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).