tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate

C18H26N2O3 — CID 86724020

IUPACtert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-14-10-19(11-15-8-6-5-7-9-15)16(13-21)12-20(14)17(22)23-18(2,3)4/h5-9,13-14,16H,10-12H2,1-4H3/t14-,16-/m1/s1
InChIKeyRJYNFBHQBQNBHS-GDBMZVCRSA-N
MW318.42 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate (PubChem CID 86724020) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
PubChem CID86724020
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-14-10-19(11-15-8-6-5-7-9-15)16(13-21)12-20(14)17(22)23-18(2,3)4/h5-9,13-14,16H,10-12H2,1-4H3/t14-,16-/m1/s1
InChIKeyRJYNFBHQBQNBHS-GDBMZVCRSA-N
XLogP2.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 167526461
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate
CID 167526750
tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494917
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 134340551
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 176819673
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
CID 170445631

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate (CID 86724020) is tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2ccccc2)[C@@H](C=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate?
The InChIKey is RJYNFBHQBQNBHS-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14-10-19(11-15-8-6-5-7-9-15)16(13-21)12-20(14)17(22)23-18(2,3)4/h5-9,13-14,16H,10-12H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86724020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).