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

C12H21NO3 — CID 124680509

IUPACtert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@H](C=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9-5-6-10(8-14)7-13(9)11(15)16-12(2,3)4/h8-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyDSTJKJOIZJOPDY-ZJUUUORDSA-N
MW227.30 g/mol
LogP2.22
Rot. Bonds1

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

tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate (PubChem CID 124680509) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
PubChem CID124680509
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@H](C=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9-5-6-10(8-14)7-13(9)11(15)16-12(2,3)4/h8-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyDSTJKJOIZJOPDY-ZJUUUORDSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
CID 124582841
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate (CID 124680509) is tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate is C[C@@H]1CC[C@H](C=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate?
The InChIKey is DSTJKJOIZJOPDY-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-5-6-10(8-14)7-13(9)11(15)16-12(2,3)4/h8-10H,5-7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 124680509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).