2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone

C16H20BrNO2 — CID 129356974

IUPAC2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CC[C@@H](OCC2CC2)C1
InChIInChI=1S/C16H20BrNO2/c17-14-5-3-12(4-6-14)9-16(19)18-8-7-15(10-18)20-11-13-1-2-13/h3-6,13,15H,1-2,7-11H2/t15-/m1/s1
InChIKeyKPFBXZKJGODVOG-OAHLLOKOSA-N
MW338.25 g/mol
LogP3.02
Rot. Bonds5

About 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone

2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone (PubChem CID 129356974) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone
PubChem CID129356974
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CC[C@@H](OCC2CC2)C1
InChIInChI=1S/C16H20BrNO2/c17-14-5-3-12(4-6-14)9-16(19)18-8-7-15(10-18)20-11-13-1-2-13/h3-6,13,15H,1-2,7-11H2/t15-/m1/s1
InChIKeyKPFBXZKJGODVOG-OAHLLOKOSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 121197382
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
2-(4-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623627
1-(4-acetylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 112536855
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)propan-1-one
CID 121197456
1-[3-(cyclopropylmethoxy)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 136533491
2-(4-bromophenyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 875891
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-pyrrol-1-ylethanone
CID 121197489
[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamic acid
CID 154997701
2-(4-bromophenyl)-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethanone
CID 112537586
2-(4-bromophenyl)-1-[(3S)-3-quinolin-8-yloxypyrrolidin-1-yl]ethanone
CID 124760007
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 121022722

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone (CID 129356974) is 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CC[C@@H](OCC2CC2)C1.
What is the InChIKey of 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is KPFBXZKJGODVOG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-14-5-3-12(4-6-14)9-16(19)18-8-7-15(10-18)20-11-13-1-2-13/h3-6,13,15H,1-2,7-11H2/t15-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone?
2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 338.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129356974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).