(3S,4S)-4-bromopyrrolidin-3-ol

C4H8BrNO — CID 67334722

IUPAC(3S,4S)-4-bromopyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1Br
InChIInChI=1S/C4H8BrNO/c5-3-1-6-2-4(3)7/h3-4,6-7H,1-2H2/t3-,4-/m0/s1
InChIKeyAKSFDQOICNFCSI-IMJSIDKUSA-N
MW166.02 g/mol
LogP-0.29
Rot. Bonds

About (3S,4S)-4-bromopyrrolidin-3-ol

(3S,4S)-4-bromopyrrolidin-3-ol (PubChem CID 67334722) has the molecular formula C4H8BrNO and a molecular weight of 166.02 g/mol. Its IUPAC name is (3S,4S)-4-bromopyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-bromopyrrolidin-3-ol
PubChem CID67334722
Molecular FormulaC4H8BrNO
Molecular Weight166.02 g/mol
Exact Mass164.98
IUPAC Name(3S,4S)-4-bromopyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1Br
InChIInChI=1S/C4H8BrNO/c5-3-1-6-2-4(3)7/h3-4,6-7H,1-2H2/t3-,4-/m0/s1
InChIKeyAKSFDQOICNFCSI-IMJSIDKUSA-N
XLogP-0.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.02
LogP ≤ 5-0.29
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

(3R,5R)-piperidine-3,4,5-triol
CID 10464382
piperidine-3,4,5-triol;hydrochloride
CID 73223230
(3R,4R)-4-aminopyrrolidin-3-ol
CID 10725920
(3R,4R)-4-methylpyrrolidin-3-ol;hydrochloride
CID 67314821
azetidin-3-ol;hydrobromide
CID 142777193
4-(2-bromoethyl)pyrrolidin-3-ol
CID 174676164
(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-ol
CID 178200621
(3R,4R)-4-(dimethylamino)pyrrolidin-3-ol
CID 58007276
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol
CID 176808820
(3S,4S)-4-(methylamino)pyrrolidin-3-ol
CID 59440456
(3S,4R,5S)-5-methylpiperidine-3,4-diol;hydrochloride
CID 146675644
(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-ol;hydrochloride
CID 121229170

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-bromopyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-bromopyrrolidin-3-ol (CID 67334722) is (3S,4S)-4-bromopyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-bromopyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-bromopyrrolidin-3-ol is O[C@H]1CNC[C@@H]1Br.
What is the InChIKey of (3S,4S)-4-bromopyrrolidin-3-ol?
The InChIKey is AKSFDQOICNFCSI-IMJSIDKUSA-N. The full InChI is InChI=1S/C4H8BrNO/c5-3-1-6-2-4(3)7/h3-4,6-7H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (3S,4S)-4-bromopyrrolidin-3-ol?
(3S,4S)-4-bromopyrrolidin-3-ol has a molecular weight of 166.02 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-bromopyrrolidin-3-ol is sourced from PubChem (CID 67334722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).