benzyl (2R)-2-ethynylazetidine-1-carboxylate

C13H13NO2 — CID 157287353

IUPACbenzyl (2R)-2-ethynylazetidine-1-carboxylate
SMILESC#C[C@H]1CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO2/c1-2-12-8-9-14(12)13(15)16-10-11-6-4-3-5-7-11/h1,3-7,12H,8-10H2/t12-/m0/s1
InChIKeyBAJUWPPCQUHTCJ-LBPRGKRZSA-N
MW215.25 g/mol
LogP2.03
Rot. Bonds2

About benzyl (2R)-2-ethynylazetidine-1-carboxylate

benzyl (2R)-2-ethynylazetidine-1-carboxylate (PubChem CID 157287353) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is benzyl (2R)-2-ethynylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-ethynylazetidine-1-carboxylate
PubChem CID157287353
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namebenzyl (2R)-2-ethynylazetidine-1-carboxylate
SMILESC#C[C@H]1CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO2/c1-2-12-8-9-14(12)13(15)16-10-11-6-4-3-5-7-11/h1,3-7,12H,8-10H2/t12-/m0/s1
InChIKeyBAJUWPPCQUHTCJ-LBPRGKRZSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (3R)-3-ethynylmorpholine-4-carboxylate
CID 88963201
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl 2,6-dimethyl-1,3-oxazinane-3-carboxylate
CID 156517654
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-ethynylazetidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-ethynylazetidine-1-carboxylate (CID 157287353) is benzyl (2R)-2-ethynylazetidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-ethynylazetidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-ethynylazetidine-1-carboxylate is C#C[C@H]1CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-ethynylazetidine-1-carboxylate?
The InChIKey is BAJUWPPCQUHTCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-12-8-9-14(12)13(15)16-10-11-6-4-3-5-7-11/h1,3-7,12H,8-10H2/t12-/m0/s1.
What are the key properties of benzyl (2R)-2-ethynylazetidine-1-carboxylate?
benzyl (2R)-2-ethynylazetidine-1-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-ethynylazetidine-1-carboxylate is sourced from PubChem (CID 157287353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).