[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone

C18H21N3O3 — CID 98086105

IUPAC[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone
SMILESC[C@@H]1CN1C(=O)c1cc(C(=O)N2C[C@H]2C)cc(C(=O)N2C[C@@H]2C)c1
InChIInChI=1S/C18H21N3O3/c1-10-7-19(10)16(22)13-4-14(17(23)20-8-11(20)2)6-15(5-13)18(24)21-9-12(21)3/h4-6,10-12H,7-9H2,1-3H3/t10-,11-,12+,19?,20?,21?/m1/s1
InChIKeyPBWSPPTYGLDOFW-IBDYSFOSSA-N
MW327.38 g/mol
LogP1.22
Rot. Bonds3

About [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone

[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone (PubChem CID 98086105) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone
PubChem CID98086105
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone
SMILESC[C@@H]1CN1C(=O)c1cc(C(=O)N2C[C@H]2C)cc(C(=O)N2C[C@@H]2C)c1
InChIInChI=1S/C18H21N3O3/c1-10-7-19(10)16(22)13-4-14(17(23)20-8-11(20)2)6-15(5-13)18(24)21-9-12(21)3/h4-6,10-12H,7-9H2,1-3H3/t10-,11-,12+,19?,20?,21?/m1/s1
InChIKeyPBWSPPTYGLDOFW-IBDYSFOSSA-N
XLogP1.22
TPSA60.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.22
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

[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 4079895
(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 22932713
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843
(3,5-dihydroxyphenyl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 107702962
(2-methylaziridin-1-yl)-(4-propylphenyl)methanone
CID 22282369
[2,5-dimethyl-5-[3-(2-methylaziridine-1-carbonyl)benzoyl]oxyhexan-2-yl] 3-(2-methylaziridine-1-carbonyl)benzoate
CID 123844375
(4-cyclohexylphenyl)-(2-methylaziridin-1-yl)methanone
CID 22282326
(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 113358548
(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 170433444
(3-bromo-5-methylphenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 104851930
(4-amino-3,5-difluorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79933931

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone?
The IUPAC name of [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone (CID 98086105) is [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone.
What is the SMILES notation for [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone?
The canonical SMILES for [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone is C[C@@H]1CN1C(=O)c1cc(C(=O)N2C[C@H]2C)cc(C(=O)N2C[C@@H]2C)c1.
What is the InChIKey of [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone?
The InChIKey is PBWSPPTYGLDOFW-IBDYSFOSSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-10-7-19(10)16(22)13-4-14(17(23)20-8-11(20)2)6-15(5-13)18(24)21-9-12(21)3/h4-6,10-12H,7-9H2,1-3H3/t10-,11-,12+,19?,20?,21?/m1/s1.
What are the key properties of [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone?
[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone is sourced from PubChem (CID 98086105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).