tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate

C12H20BrNO3 — CID 86307660

IUPACtert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)CBr)C1
InChIInChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-5-9(8-14)10(15)7-13/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyFTDGLGFKVKVHTE-VIFPVBQESA-N
MW306.20 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate (PubChem CID 86307660) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate
PubChem CID86307660
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Nametert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)CBr)C1
InChIInChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-5-9(8-14)10(15)7-13/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyFTDGLGFKVKVHTE-VIFPVBQESA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 4-(4-bromobutyl)piperidine-1-carboxylate
CID 10358619
1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine
CID 10683970
Tert-butyl 4-(2-oxopropyl)piperidine-1-carboxylate
CID 12017169
tert-Butyl 4-(2-Bromoacetyl)piperidine-1-carboxylate
CID 18187487
tert-Butyl 4-(3-bromopropyl)piperidine-1-carboxylate
CID 18409081
tert-Butyl 3-(3-bromopropyl)piperidine-1-carboxylate
CID 18515798
tert-Butyl 3-(2-bromoethyl)piperidine-1-carboxylate
CID 21188829
tert-Butyl 4-(1-bromo-2-oxoethyl)piperidine-1-carboxylate
CID 21912701
tert-Butyl 3-ethyl-4-oxopiperidine-1-carboxylate
CID 22278903
tert-Butyl 3-acetylpiperidine-1-carboxylate
CID 25260002
(R)-1-Boc-3-acetylpiperidine
CID 51922046
(S)-1-Boc-3-acetylpiperidine
CID 51922047

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate (CID 86307660) is tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)CBr)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate?
The InChIKey is FTDGLGFKVKVHTE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-5-9(8-14)10(15)7-13/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate has a molecular weight of 306.20 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 86307660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).