tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate

C20H31NO2 — CID 11278560

IUPACtert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
SMILESCCCCCC[C@@H]1[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO2/c1-5-6-7-11-14-18-17(16-12-9-8-10-13-16)15-21(18)19(22)23-20(2,3)4/h8-10,12-13,17-18H,5-7,11,14-15H2,1-4H3/t17-,18-/m1/s1
InChIKeyQMRWVXOGFQHERI-QZTJIDSGSA-N
MW317.47 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate

tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate (PubChem CID 11278560) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
PubChem CID11278560
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Nametert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
SMILESCCCCCC[C@@H]1[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO2/c1-5-6-7-11-14-18-17(16-12-9-8-10-13-16)15-21(18)19(22)23-20(2,3)4/h8-10,12-13,17-18H,5-7,11,14-15H2,1-4H3/t17-,18-/m1/s1
InChIKeyQMRWVXOGFQHERI-QZTJIDSGSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
CID 122399047
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate (CID 11278560) is tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate is CCCCCC[C@@H]1[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate?
The InChIKey is QMRWVXOGFQHERI-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H31NO2/c1-5-6-7-11-14-18-17(16-12-9-8-10-13-16)15-21(18)19(22)23-20(2,3)4/h8-10,12-13,17-18H,5-7,11,14-15H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate?
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate has a molecular weight of 317.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate is sourced from PubChem (CID 11278560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).