methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate

C12H16BrN3O2 — CID 113413422

IUPACmethyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ccc(Br)c(C)n2)C1
InChIInChI=1S/C12H16BrN3O2/c1-8-10(13)3-4-11(14-8)16-6-5-9(7-16)15-12(17)18-2/h3-4,9H,5-7H2,1-2H3,(H,15,17)
InChIKeyUCUOHFFVIAKOLA-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.09
Rot. Bonds2

About methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate

methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 113413422) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID113413422
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Namemethyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ccc(Br)c(C)n2)C1
InChIInChI=1S/C12H16BrN3O2/c1-8-10(13)3-4-11(14-8)16-6-5-9(7-16)15-12(17)18-2/h3-4,9H,5-7H2,1-2H3,(H,15,17)
InChIKeyUCUOHFFVIAKOLA-UHFFFAOYSA-N
XLogP2.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[1-(6-amino-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 113402668
methyl N-[1-(3-amino-5-bromo-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 103518427
1-(5-bromo-6-methyl-2-pyridinyl)piperidine-3-carboxylic acid
CID 120964839
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
5-amino-6-[3-(methoxycarbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 114407627
methyl N-[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 102719156
methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 106768257
methyl N-[1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 137009937
[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamic acid
CID 129161486
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate (CID 113413422) is methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(c2ccc(Br)c(C)n2)C1.
What is the InChIKey of methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is UCUOHFFVIAKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8-10(13)3-4-11(14-8)16-6-5-9(7-16)15-12(17)18-2/h3-4,9H,5-7H2,1-2H3,(H,15,17).
What are the key properties of methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate?
methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 314.18 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 113413422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).