ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate

C13H17NO2 — CID 11413340

IUPACethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)12-9-14(12)10(2)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10-,12-,14?/m1/s1
InChIKeyKBVVVXBUYQUXAD-RMPUTMTLSA-N
MW219.28 g/mol
LogP1.99
Rot. Bonds4

About ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate

ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate (PubChem CID 11413340) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
PubChem CID11413340
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)12-9-14(12)10(2)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10-,12-,14?/m1/s1
InChIKeyKBVVVXBUYQUXAD-RMPUTMTLSA-N
XLogP1.99
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate (CID 11413340) is ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate is CCOC(=O)[C@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The InChIKey is KBVVVXBUYQUXAD-RMPUTMTLSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-13(15)12-9-14(12)10(2)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10-,12-,14?/m1/s1.
What are the key properties of ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate is sourced from PubChem (CID 11413340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).