1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone

C24H22BrNO2 — CID 58316402

IUPAC1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccc2cc(Br)ccc2c1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C24H22BrNO2/c25-21-11-10-19-13-18(8-9-20(19)16-21)14-23(27)22-7-4-12-26(22)24(28)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,16,22H,4,7,12,14-15H2/t22-/m0/s1
InChIKeyHXZQDFOJHWJNAU-QFIPXVFZSA-N
MW436.35 g/mol
LogP4.95
Rot. Bonds5

About 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone

1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58316402) has the molecular formula C24H22BrNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID58316402
Molecular FormulaC24H22BrNO2
Molecular Weight436.35 g/mol
Exact Mass435.08
IUPAC Name1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccc2cc(Br)ccc2c1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C24H22BrNO2/c25-21-11-10-19-13-18(8-9-20(19)16-21)14-23(27)22-7-4-12-26(22)24(28)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,16,22H,4,7,12,14-15H2/t22-/m0/s1
InChIKeyHXZQDFOJHWJNAU-QFIPXVFZSA-N
XLogP4.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione
CID 155534289
(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746405
2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868061
1-[2-(6-bromonaphthalen-2-yl)propan-2-yl]-4-(2-fluorophenyl)-3-methyl-2H-pyrrol-5-one
CID 139721467
1-(9-Bromophenanthren-3-yl)-2-[di(nonyl)amino]propan-1-one;hydrochloride
CID 24200707
1-(9-Bromophenanthren-3-yl)-2-dimethylamino-propan-1-one
CID 24200709
1-(9-Bromophenanthren-3-yl)-2-(dipentylamino)propan-1-one;hydrochloride
CID 24200711
1-(9-Bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride
CID 53422185
1-(9-Bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one--hydrogen chloride (1/1)
CID 53422187
1-(9-Bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride
CID 53422190
1-(9-Bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one--hydrogen chloride (1/1)
CID 53422195
1-(9-Bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride
CID 54603425

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone (CID 58316402) is 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone is O=C(Cc1ccc2cc(Br)ccc2c1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is HXZQDFOJHWJNAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22BrNO2/c25-21-11-10-19-13-18(8-9-20(19)16-21)14-23(27)22-7-4-12-26(22)24(28)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,16,22H,4,7,12,14-15H2/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone?
1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 436.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58316402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).