(2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid

C12H21NO3 — CID 88548013

IUPAC(2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid
SMILES[2H]C1[C@H](C)CN(C(=O)O)[C@@](C=O)(C(C)(C)C)C1([2H])[2H]
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/i5D,6D2/t5?,9-,12-
InChIKeyLXTZQTXCXSARPG-XXOOGACESA-N
MW230.32 g/mol
LogP2.38
Rot. Bonds1

About (2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid

(2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid (PubChem CID 88548013) has the molecular formula C12H21NO3 and a molecular weight of 230.32 g/mol. Its IUPAC name is (2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid
PubChem CID88548013
Molecular FormulaC12H21NO3
Molecular Weight230.32 g/mol
Exact Mass230.17
IUPAC Name(2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid
SMILES[2H]C1[C@H](C)CN(C(=O)O)[C@@](C=O)(C(C)(C)C)C1([2H])[2H]
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/i5D,6D2/t5?,9-,12-
InChIKeyLXTZQTXCXSARPG-XXOOGACESA-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 ≤ 500230.32
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-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid (CID 88548013) is (2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid is [2H]C1[C@H](C)CN(C(=O)O)[C@@](C=O)(C(C)(C)C)C1([2H])[2H].
What is the InChIKey of (2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid?
The InChIKey is LXTZQTXCXSARPG-XXOOGACESA-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/i5D,6D2/t5?,9-,12-.
What are the key properties of (2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid?
(2R,5S)-2-tert-butyl-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid has a molecular weight of 230.32 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-3,3,4-trideuterio-2-formyl-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 88548013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).