methyl (2R,3S)-3-phenylaziridine-2-carboxylate

C10H11NO2 — CID 11745173

IUPACmethyl (2R,3S)-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H]1c1ccccc1
InChIInChI=1S/C10H11NO2/c1-13-10(12)9-8(11-9)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3/t8-,9+/m0/s1
InChIKeyFCVUIWBWIUKGDX-DTWKUNHWSA-N
MW177.20 g/mol
LogP0.87
Rot. Bonds2

About methyl (2R,3S)-3-phenylaziridine-2-carboxylate

methyl (2R,3S)-3-phenylaziridine-2-carboxylate (PubChem CID 11745173) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl (2R,3S)-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-phenylaziridine-2-carboxylate
PubChem CID11745173
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl (2R,3S)-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H]1c1ccccc1
InChIInChI=1S/C10H11NO2/c1-13-10(12)9-8(11-9)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3/t8-,9+/m0/s1
InChIKeyFCVUIWBWIUKGDX-DTWKUNHWSA-N
XLogP0.87
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Camylofin
CID 5902
N-Methylphenylalanine
CID 6951135
3-Acetamido-3-phenylpropanoic acid
CID 3480882
2-(Methylamino)-3-phenylpropanoic acid
CID 4657542
L-Phenylalanine, methyl ester
CID 736234
Methyl n-acetyl-d-phenylalaninate
CID 704003
Acetyl-L-phenylalanine ethyl ester
CID 94229
(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474
Methyl 3-amino-3-phenylpropionate
CID 2755328
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 4685119
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
DL-Phenylalanine, methyl ester
CID 75737

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-phenylaziridine-2-carboxylate (CID 11745173) is methyl (2R,3S)-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-phenylaziridine-2-carboxylate is COC(=O)[C@@H]1N[C@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-phenylaziridine-2-carboxylate?
The InChIKey is FCVUIWBWIUKGDX-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H11NO2/c1-13-10(12)9-8(11-9)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3/t8-,9+/m0/s1.
What are the key properties of methyl (2R,3S)-3-phenylaziridine-2-carboxylate?
methyl (2R,3S)-3-phenylaziridine-2-carboxylate has a molecular weight of 177.20 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 11745173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).