ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate

C13H14N2O2 — CID 137287547

IUPACethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])[C@H]1CC1c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-17-13(16)12(15-14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10?,11-/m0/s1
InChIKeyXZEMGRYSJQWFNA-DTIOYNMSSA-N
MW230.27 g/mol
LogP2.02
Rot. Bonds4

About ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate

ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate (PubChem CID 137287547) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate
PubChem CID137287547
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])[C@H]1CC1c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-17-13(16)12(15-14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10?,11-/m0/s1
InChIKeyXZEMGRYSJQWFNA-DTIOYNMSSA-N
XLogP2.02
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl (3Z)-3-[[(1S,2R)-2-phenylcyclopropanecarbonyl]hydrazinylidene]butanoate
CID 40524833
N-methoxy-2-phenylcyclopropane-1-carboxamide
CID 72524749
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 98329771
cis-(1R,2S)-N,N-bis[(2S)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 40584792
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771
methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
CID 101155586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate?
The IUPAC name of ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate (CID 137287547) is ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate is CCOC(=O)C(=[N+]=[N-])[C@H]1CC1c1ccccc1.
What is the InChIKey of ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate?
The InChIKey is XZEMGRYSJQWFNA-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-17-13(16)12(15-14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10?,11-/m0/s1.
What are the key properties of ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate?
ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate has a molecular weight of 230.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate is sourced from PubChem (CID 137287547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).