tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate

C12H17BrN2O2 — CID 125458489

IUPACtert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate
SMILESC[C@H](Br)c1cccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O2/c1-8(13)9-6-5-7-14-10(9)15-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,15,16)/t8-/m0/s1
InChIKeyZOVKVGOIYNIQLE-QMMMGPOBSA-N
MW301.18 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate

tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate (PubChem CID 125458489) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate
PubChem CID125458489
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nametert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate
SMILESC[C@H](Br)c1cccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O2/c1-8(13)9-6-5-7-14-10(9)15-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,15,16)/t8-/m0/s1
InChIKeyZOVKVGOIYNIQLE-QMMMGPOBSA-N
XLogP3.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-2-amino-3-hydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 125458773
tert-butyl N-[3-(2-propan-2-yloxyacetyl)-2-pyridinyl]carbamate
CID 165498868
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
CID 172603488
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-[1-(3-hydroxy-2-pyridinyl)ethyl]carbamate
CID 140527519
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786
tert-butyl N-(2-oxo-1H-pyrazin-3-yl)carbamate
CID 20624434
1-methoxy-3-(3-propan-2-yl-2-pyridinyl)urea
CID 134178395
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate (CID 125458489) is tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate is C[C@H](Br)c1cccnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate?
The InChIKey is ZOVKVGOIYNIQLE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(13)9-6-5-7-14-10(9)15-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,15,16)/t8-/m0/s1.
What are the key properties of tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate?
tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate has a molecular weight of 301.18 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 125458489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).