tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine

C19H30N2O3 — CID 90781109

IUPACtert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1=O.C[C@@H](N)c1ccccc1
InChIInChI=1S/C11H19NO3.C8H11N/c1-8-5-6-12(7-9(8)13)10(14)15-11(2,3)4;1-7(9)8-5-3-2-4-6-8/h8H,5-7H2,1-4H3;2-7H,9H2,1H3/t;7-/m.1/s1
InChIKeyNTFZVSZYLROZKR-HMZWWLAASA-N
MW334.46 g/mol
LogP3.54
Rot. Bonds1

About tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine

tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine (PubChem CID 90781109) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine
PubChem CID90781109
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1=O.C[C@@H](N)c1ccccc1
InChIInChI=1S/C11H19NO3.C8H11N/c1-8-5-6-12(7-9(8)13)10(14)15-11(2,3)4;1-7(9)8-5-3-2-4-6-8/h8H,5-7H2,1-4H3;2-7H,9H2,1H3/t;7-/m.1/s1
InChIKeyNTFZVSZYLROZKR-HMZWWLAASA-N
XLogP3.54
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
CID 133062275
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
CID 18788217
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine?
The IUPAC name of tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine (CID 90781109) is tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine.
What is the SMILES notation for tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine?
The canonical SMILES for tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine is CC1CCN(C(=O)OC(C)(C)C)CC1=O.C[C@@H](N)c1ccccc1.
What is the InChIKey of tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine?
The InChIKey is NTFZVSZYLROZKR-HMZWWLAASA-N. The full InChI is InChI=1S/C11H19NO3.C8H11N/c1-8-5-6-12(7-9(8)13)10(14)15-11(2,3)4;1-7(9)8-5-3-2-4-6-8/h8H,5-7H2,1-4H3;2-7H,9H2,1H3/t;7-/m.1/s1.
What are the key properties of tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine?
tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine has a molecular weight of 334.46 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine is sourced from PubChem (CID 90781109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).