benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate

C14H17NO2 — CID 169070000

IUPACbenzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
SMILES[2H][C@@]1(C2CC2)[C@H](C(=O)OCc2ccccc2)N1C
InChIInChI=1S/C14H17NO2/c1-15-12(11-7-8-11)13(15)14(16)17-9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t12-,13-,15?/m1/s1/i12D
InChIKeyBBJNZKBVWBRVTA-LHNVRSBGSA-N
MW232.30 g/mol
LogP1.82
Rot. Bonds4

About benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate

benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate (PubChem CID 169070000) has the molecular formula C14H17NO2 and a molecular weight of 232.30 g/mol. Its IUPAC name is benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
PubChem CID169070000
Molecular FormulaC14H17NO2
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Namebenzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
SMILES[2H][C@@]1(C2CC2)[C@H](C(=O)OCc2ccccc2)N1C
InChIInChI=1S/C14H17NO2/c1-15-12(11-7-8-11)13(15)14(16)17-9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t12-,13-,15?/m1/s1/i12D
InChIKeyBBJNZKBVWBRVTA-LHNVRSBGSA-N
XLogP1.82
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.82
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

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benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
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CID 58724388
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CID 124868212
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CID 50999035
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
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CID 11054920
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
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CID 10648165

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate?
The IUPAC name of benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate (CID 169070000) is benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate?
The canonical SMILES for benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate is [2H][C@@]1(C2CC2)[C@H](C(=O)OCc2ccccc2)N1C.
What is the InChIKey of benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate?
The InChIKey is BBJNZKBVWBRVTA-LHNVRSBGSA-N. The full InChI is InChI=1S/C14H17NO2/c1-15-12(11-7-8-11)13(15)14(16)17-9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t12-,13-,15?/m1/s1/i12D.
What are the key properties of benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate?
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate is sourced from PubChem (CID 169070000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).