[(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid

C5H8BrNO3 — CID 89315283

IUPAC[(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CO[C@@H]1CBr
InChIInChI=1S/C5H8BrNO3/c6-1-4-3(2-10-4)7-5(8)9/h3-4,7H,1-2H2,(H,8,9)/t3-,4+/m0/s1
InChIKeyDNRPEZFKAATPRD-IUYQGCFVSA-N
MW210.03 g/mol
LogP0.42
Rot. Bonds2

About [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid

[(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid (PubChem CID 89315283) has the molecular formula C5H8BrNO3 and a molecular weight of 210.03 g/mol. Its IUPAC name is [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid
PubChem CID89315283
Molecular FormulaC5H8BrNO3
Molecular Weight210.03 g/mol
Exact Mass208.97
IUPAC Name[(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CO[C@@H]1CBr
InChIInChI=1S/C5H8BrNO3/c6-1-4-3(2-10-4)7-5(8)9/h3-4,7H,1-2H2,(H,8,9)/t3-,4+/m0/s1
InChIKeyDNRPEZFKAATPRD-IUYQGCFVSA-N
XLogP0.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.03
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid (CID 89315283) is [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid is O=C(O)N[C@H]1CO[C@@H]1CBr.
What is the InChIKey of [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid?
The InChIKey is DNRPEZFKAATPRD-IUYQGCFVSA-N. The full InChI is InChI=1S/C5H8BrNO3/c6-1-4-3(2-10-4)7-5(8)9/h3-4,7H,1-2H2,(H,8,9)/t3-,4+/m0/s1.
What are the key properties of [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid?
[(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid has a molecular weight of 210.03 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(bromomethyl)oxetan-3-yl]carbamic acid is sourced from PubChem (CID 89315283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).