benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate

C14H19NO2 — CID 10633400

IUPACbenzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
SMILESCC(C)N1[C@H](C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C14H19NO2/c1-10(2)15-11(3)13(15)14(16)17-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-,13-,15?/m0/s1
InChIKeyWIRVDGUTKMLSMY-HEIKZBPMSA-N
MW233.31 g/mol
LogP2.21
Rot. Bonds4

About benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate

benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate (PubChem CID 10633400) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
PubChem CID10633400
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namebenzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
SMILESCC(C)N1[C@H](C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C14H19NO2/c1-10(2)15-11(3)13(15)14(16)17-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-,13-,15?/m0/s1
InChIKeyWIRVDGUTKMLSMY-HEIKZBPMSA-N
XLogP2.21
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.21
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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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
benzyl (2S)-2-aminopropanoate
CID 726858
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 4-amino-3-methylpentanoate
CID 174893438
4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 18352599
benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate
CID 10402128
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate (CID 10633400) is benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate is CC(C)N1[C@H](C(=O)OCc2ccccc2)[C@@H]1C.
What is the InChIKey of benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate?
The InChIKey is WIRVDGUTKMLSMY-HEIKZBPMSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)15-11(3)13(15)14(16)17-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-,13-,15?/m0/s1.
What are the key properties of benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate?
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate is sourced from PubChem (CID 10633400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).