[(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol

C11H14BrNO — CID 129408301

IUPAC[(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CNC[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO/c12-10-3-1-8(2-4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11+/m0/s1
InChIKeyZSRDUHBUWUQNBM-GXSJLCMTSA-N
MW256.14 g/mol
LogP1.74
Rot. Bonds2

About [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol

[(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol (PubChem CID 129408301) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
PubChem CID129408301
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name[(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CNC[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO/c12-10-3-1-8(2-4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11+/m0/s1
InChIKeyZSRDUHBUWUQNBM-GXSJLCMTSA-N
XLogP1.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol (CID 129408301) is [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol is OC[C@@H]1CNC[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol?
The InChIKey is ZSRDUHBUWUQNBM-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-10-3-1-8(2-4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11+/m0/s1.
What are the key properties of [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol?
[(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol has a molecular weight of 256.14 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 129408301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).