tert-butyl (2S)-2-benzoylazetidine-1-carboxylate

C15H19NO3 — CID 137368495

IUPACtert-butyl (2S)-2-benzoylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-9-12(16)13(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeySYEUVQPWSKHZMK-LBPRGKRZSA-N
MW261.32 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl (2S)-2-benzoylazetidine-1-carboxylate

tert-butyl (2S)-2-benzoylazetidine-1-carboxylate (PubChem CID 137368495) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzoylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzoylazetidine-1-carboxylate
PubChem CID137368495
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl (2S)-2-benzoylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-9-12(16)13(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeySYEUVQPWSKHZMK-LBPRGKRZSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate
CID 58580939
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate
CID 137428190
tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
CID 155220695
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzoylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzoylazetidine-1-carboxylate (CID 137368495) is tert-butyl (2S)-2-benzoylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzoylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzoylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzoylazetidine-1-carboxylate?
The InChIKey is SYEUVQPWSKHZMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-9-12(16)13(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzoylazetidine-1-carboxylate?
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzoylazetidine-1-carboxylate is sourced from PubChem (CID 137368495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).