[(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid

C7H12BrNO4 — CID 68909262

IUPAC[(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1Br
InChIInChI=1S/C7H12BrNO4/c8-5-4(9-7(12)13)1-3(2-10)6(5)11/h3-6,9-11H,1-2H2,(H,12,13)/t3-,4+,5+,6+/m0/s1
InChIKeyJQCZFRNIVYZTOV-SLPGGIOYSA-N
MW254.08 g/mol
LogP-0.24
Rot. Bonds2

About [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid

[(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid (PubChem CID 68909262) has the molecular formula C7H12BrNO4 and a molecular weight of 254.08 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid
PubChem CID68909262
Molecular FormulaC7H12BrNO4
Molecular Weight254.08 g/mol
Exact Mass252.99
IUPAC Name[(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1Br
InChIInChI=1S/C7H12BrNO4/c8-5-4(9-7(12)13)1-3(2-10)6(5)11/h3-6,9-11H,1-2H2,(H,12,13)/t3-,4+,5+,6+/m0/s1
InChIKeyJQCZFRNIVYZTOV-SLPGGIOYSA-N
XLogP-0.24
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid?
The IUPAC name of [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid (CID 68909262) is [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid.
What is the SMILES notation for [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid?
The canonical SMILES for [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid is O=C(O)N[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1Br.
What is the InChIKey of [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid?
The InChIKey is JQCZFRNIVYZTOV-SLPGGIOYSA-N. The full InChI is InChI=1S/C7H12BrNO4/c8-5-4(9-7(12)13)1-3(2-10)6(5)11/h3-6,9-11H,1-2H2,(H,12,13)/t3-,4+,5+,6+/m0/s1.
What are the key properties of [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid?
[(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid has a molecular weight of 254.08 g/mol, XLogP of -0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-2-bromo-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamic acid is sourced from PubChem (CID 68909262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).