tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate

C19H24BrN3O2 — CID 158867074

IUPACtert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc3ccc(Br)cc3n2)C1
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-8-4-5-13(12-23)9-17-21-11-14-6-7-15(20)10-16(14)22-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3/t13-/m0/s1
InChIKeyVVEPOTPWAUCNOW-ZDUSSCGKSA-N
MW406.32 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 158867074) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
PubChem CID158867074
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Nametert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc3ccc(Br)cc3n2)C1
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-8-4-5-13(12-23)9-17-21-11-14-6-7-15(20)10-16(14)22-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3/t13-/m0/s1
InChIKeyVVEPOTPWAUCNOW-ZDUSSCGKSA-N
XLogP4.58
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 129273214
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl (3S)-3-(2-quinoxalin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172159
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl (3S)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822716
tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822694
tert-butyl 3-[(5-bromopyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 167713477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate (CID 158867074) is tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc3ccc(Br)cc3n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is VVEPOTPWAUCNOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-8-4-5-13(12-23)9-17-21-11-14-6-7-15(20)10-16(14)22-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158867074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).