[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol

C12H16BrNO — CID 30979696

IUPAC[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO/c13-11-4-1-3-10(7-11)8-14-6-2-5-12(14)9-15/h1,3-4,7,12,15H,2,5-6,8-9H2/t12-/m0/s1
InChIKeyKDZCIXXORPQTQP-LBPRGKRZSA-N
MW270.17 g/mol
LogP2.41
Rot. Bonds3

About [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 30979696) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
PubChem CID30979696
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO/c13-11-4-1-3-10(7-11)8-14-6-2-5-12(14)9-15/h1,3-4,7,12,15H,2,5-6,8-9H2/t12-/m0/s1
InChIKeyKDZCIXXORPQTQP-LBPRGKRZSA-N
XLogP2.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
CID 63388042
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
[(2R)-1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70142040
[1-[(3-bromophenyl)methyl]piperidin-2-yl]methanamine
CID 43187044
1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine
CID 63386960
1-[(3-bromophenyl)methyl]-2-(2-chloropropyl)piperidine
CID 112747997
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 112734019
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
N-[3-[[(2S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 97045433
N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide
CID 116634961

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol (CID 30979696) is [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1Cc1cccc(Br)c1.
What is the InChIKey of [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is KDZCIXXORPQTQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16BrNO/c13-11-4-1-3-10(7-11)8-14-6-2-5-12(14)9-15/h1,3-4,7,12,15H,2,5-6,8-9H2/t12-/m0/s1.
What are the key properties of [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 270.17 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 30979696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).