tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate

C15H19BrN2O3 — CID 175556350

IUPACtert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cc(Br)cnc1NC1CC1
InChIInChI=1S/C15H19BrN2O3/c1-15(2,3)21-13(20)7-12(19)11-6-9(16)8-17-14(11)18-10-4-5-10/h6,8,10H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyFVKUYIGXEDCABC-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate

tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate (PubChem CID 175556350) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate
PubChem CID175556350
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Nametert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cc(Br)cnc1NC1CC1
InChIInChI=1S/C15H19BrN2O3/c1-15(2,3)21-13(20)7-12(19)11-6-9(16)8-17-14(11)18-10-4-5-10/h6,8,10H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyFVKUYIGXEDCABC-UHFFFAOYSA-N
XLogP3.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
CID 71580223
methyl 5-bromo-2-[[4-(cyclohexylmethyl)cyclohexyl]amino]pyridine-3-carboxylate
CID 148571308
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 63537993
methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate
CID 103583959
methyl 5-bromo-3-(cyclopropylamino)pyridine-2-carboxylate
CID 176578760
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate
CID 166146098
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl N-[4-[3-[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-3-oxopropyl]cyclohexyl]carbamate
CID 70293452
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate (CID 175556350) is tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1cc(Br)cnc1NC1CC1.
What is the InChIKey of tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate?
The InChIKey is FVKUYIGXEDCABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-15(2,3)21-13(20)7-12(19)11-6-9(16)8-17-14(11)18-10-4-5-10/h6,8,10H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate?
tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate has a molecular weight of 355.23 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate is sourced from PubChem (CID 175556350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).