tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate

C20H30BrN3O3 — CID 124841678

IUPACtert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)CCN[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30BrN3O3/c1-13-10-16(21)6-7-17(13)23-18(25)8-9-22-14(2)15-11-24(12-15)19(26)27-20(3,4)5/h6-7,10,14-15,22H,8-9,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKeyAXDJJZAGLQFOHO-AWEZNQCLSA-N
MW440.38 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate

tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate (PubChem CID 124841678) has the molecular formula C20H30BrN3O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate
PubChem CID124841678
Molecular FormulaC20H30BrN3O3
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Nametert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)CCN[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30BrN3O3/c1-13-10-16(21)6-7-17(13)23-18(25)8-9-22-14(2)15-11-24(12-15)19(26)27-20(3,4)5/h6-7,10,14-15,22H,8-9,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKeyAXDJJZAGLQFOHO-AWEZNQCLSA-N
XLogP3.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
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tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
3-(4-bromo-2-methylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038531
4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068
tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
CID 162755844
methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 78842832
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
N-(4-bromo-2-methylphenyl)-3-(3,4-difluoroanilino)propanamide
CID 109042222
N-(4-bromo-2-methylphenyl)-3-(4-ethoxyanilino)propanamide
CID 109039955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate (CID 124841678) is tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate is Cc1cc(Br)ccc1NC(=O)CCN[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate?
The InChIKey is AXDJJZAGLQFOHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30BrN3O3/c1-13-10-16(21)6-7-17(13)23-18(25)8-9-22-14(2)15-11-24(12-15)19(26)27-20(3,4)5/h6-7,10,14-15,22H,8-9,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1.
What are the key properties of tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 124841678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).