tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate

C19H24BrN3O3 — CID 156889055

IUPACtert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](n2cnc3cc(Br)ccc3c2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrN3O3/c1-12-9-14(7-8-22(12)18(25)26-19(2,3)4)23-11-21-16-10-13(20)5-6-15(16)17(23)24/h5-6,10-12,14H,7-9H2,1-4H3/t12-,14+/m1/s1
InChIKeyYNAMHNZWUDRSPY-OCCSQVGLSA-N
MW422.32 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate

tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate (PubChem CID 156889055) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate
PubChem CID156889055
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](n2cnc3cc(Br)ccc3c2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrN3O3/c1-12-9-14(7-8-22(12)18(25)26-19(2,3)4)23-11-21-16-10-13(20)5-6-15(16)17(23)24/h5-6,10-12,14H,7-9H2,1-4H3/t12-,14+/m1/s1
InChIKeyYNAMHNZWUDRSPY-OCCSQVGLSA-N
XLogP4.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(7-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxylate
CID 156889220
tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate
CID 142987472
tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
CID 178013659
tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 175439472
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095257
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 174986679
tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide
CID 143767561
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate (CID 156889055) is tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate is C[C@@H]1C[C@@H](n2cnc3cc(Br)ccc3c2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate?
The InChIKey is YNAMHNZWUDRSPY-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-12-9-14(7-8-22(12)18(25)26-19(2,3)4)23-11-21-16-10-13(20)5-6-15(16)17(23)24/h5-6,10-12,14H,7-9H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156889055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).