[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid

C12H16BrN3O2 — CID 67136498

IUPAC[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2ncccc2Br)CC1
InChIInChI=1S/C12H16BrN3O2/c13-10-2-1-5-14-11(10)16-6-3-9(4-7-16)8-15-12(17)18/h1-2,5,9,15H,3-4,6-8H2,(H,17,18)
InChIKeyTUMFHENNGMMIDQ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.33
Rot. Bonds3

About [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid

[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid (PubChem CID 67136498) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid
PubChem CID67136498
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2ncccc2Br)CC1
InChIInChI=1S/C12H16BrN3O2/c13-10-2-1-5-14-11(10)16-6-3-9(4-7-16)8-15-12(17)18/h1-2,5,9,15H,3-4,6-8H2,(H,17,18)
InChIKeyTUMFHENNGMMIDQ-UHFFFAOYSA-N
XLogP2.33
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 127266551
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
3-bromo-2-[3-(bromomethyl)pyrrolidin-1-yl]pyridine
CID 80679963
(2-amino-2-oxoethyl)-[[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methyl]carbamic acid
CID 67136190
3-bromo-2-[4-(2-bromoethoxy)piperidin-1-yl]pyridine
CID 82701136
3-bromo-2-(4-methoxypiperidin-1-yl)pyridine
CID 61375060
1-(3-bromo-2-pyridinyl)-4-hydroxypiperidine-4-carboxylic acid
CID 69227330
3-bromo-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]benzamide
CID 121108956
[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166600752
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]cyclobutanecarboxamide
CID 121108857
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]oxamide
CID 73167597
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N-ethyloxamide
CID 121107725

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid (CID 67136498) is [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid is O=C(O)NCC1CCN(c2ncccc2Br)CC1.
What is the InChIKey of [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid?
The InChIKey is TUMFHENNGMMIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-10-2-1-5-14-11(10)16-6-3-9(4-7-16)8-15-12(17)18/h1-2,5,9,15H,3-4,6-8H2,(H,17,18).
What are the key properties of [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid?
[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid has a molecular weight of 314.18 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 67136498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).