[(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid

C9H11BrN2O2 — CID 139979596

IUPAC[(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CBr)Cc1cccnc1
InChIInChI=1S/C9H11BrN2O2/c10-5-8(12-9(13)14)4-7-2-1-3-11-6-7/h1-3,6,8,12H,4-5H2,(H,13,14)/t8-/m1/s1
InChIKeyDXZDDPVGTBRRDD-MRVPVSSYSA-N
MW259.10 g/mol
LogP1.66
Rot. Bonds4

About [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid

[(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid (PubChem CID 139979596) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid
PubChem CID139979596
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name[(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CBr)Cc1cccnc1
InChIInChI=1S/C9H11BrN2O2/c10-5-8(12-9(13)14)4-7-2-1-3-11-6-7/h1-3,6,8,12H,4-5H2,(H,13,14)/t8-/m1/s1
InChIKeyDXZDDPVGTBRRDD-MRVPVSSYSA-N
XLogP1.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-pyridin-3-ylacetamide
CID 102673691
1-pyridin-3-ylheptan-4-ylcarbamic acid
CID 22155280
N-(1-bromo-3-phenylpropan-2-yl)-3-fluoropyridine-4-carboxamide
CID 114311258
CID 66868100
CID 66868100
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
2-amino-N-(1,7-diphenylheptan-4-yl)-3-pyridin-3-ylpropanamide
CID 18727468
N-methyl-1-pyridin-3-ylbutan-2-amine
CID 62552734
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189
(pyridin-3-ylmethylamino)carbamic acid
CID 154450692

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid (CID 139979596) is [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid is O=C(O)N[C@@H](CBr)Cc1cccnc1.
What is the InChIKey of [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid?
The InChIKey is DXZDDPVGTBRRDD-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c10-5-8(12-9(13)14)4-7-2-1-3-11-6-7/h1-3,6,8,12H,4-5H2,(H,13,14)/t8-/m1/s1.
What are the key properties of [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid?
[(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid has a molecular weight of 259.10 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 139979596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).