benzhydryl 3,3-dimethylaziridine-2-carboxylate

C18H19NO2 — CID 162933415

IUPACbenzhydryl 3,3-dimethylaziridine-2-carboxylate
SMILESCC1(C)NC1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-18(2)16(19-18)17(20)21-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3
InChIKeyUMOVBYPSVYYGQT-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.07
Rot. Bonds4

About benzhydryl 3,3-dimethylaziridine-2-carboxylate

benzhydryl 3,3-dimethylaziridine-2-carboxylate (PubChem CID 162933415) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is benzhydryl 3,3-dimethylaziridine-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 3,3-dimethylaziridine-2-carboxylate
PubChem CID162933415
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namebenzhydryl 3,3-dimethylaziridine-2-carboxylate
SMILESCC1(C)NC1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-18(2)16(19-18)17(20)21-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3
InChIKeyUMOVBYPSVYYGQT-UHFFFAOYSA-N
XLogP3.07
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.07
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

benzhydryl (2R,4R)-2-(aminomethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 92762881
benzhydryl cyclobutanecarboxylate
CID 134016551
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl cyclohexanecarboxylate
CID 11254888
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
CID 101362421
benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11775581
2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 10836965
benzhydryl 2-hydroxybut-2-enoate
CID 154093504

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3,3-dimethylaziridine-2-carboxylate?
The IUPAC name of benzhydryl 3,3-dimethylaziridine-2-carboxylate (CID 162933415) is benzhydryl 3,3-dimethylaziridine-2-carboxylate.
What is the SMILES notation for benzhydryl 3,3-dimethylaziridine-2-carboxylate?
The canonical SMILES for benzhydryl 3,3-dimethylaziridine-2-carboxylate is CC1(C)NC1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 3,3-dimethylaziridine-2-carboxylate?
The InChIKey is UMOVBYPSVYYGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-18(2)16(19-18)17(20)21-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3.
What are the key properties of benzhydryl 3,3-dimethylaziridine-2-carboxylate?
benzhydryl 3,3-dimethylaziridine-2-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3,3-dimethylaziridine-2-carboxylate is sourced from PubChem (CID 162933415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).