(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C16H21BrN2O — CID 11965129

IUPAC(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C16H21BrN2O/c17-14-7-5-13(6-8-14)16(20)19-11-3-4-15(19)12-18-9-1-2-10-18/h5-8,15H,1-4,9-12H2/t15-/m0/s1
InChIKeyNEBSZQSSZVJJCO-HNNXBMFYSA-N
MW337.26 g/mol
LogP3.15
Rot. Bonds3

About (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 11965129) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID11965129
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C16H21BrN2O/c17-14-7-5-13(6-8-14)16(20)19-11-3-4-15(19)12-18-9-1-2-10-18/h5-8,15H,1-4,9-12H2/t15-/m0/s1
InChIKeyNEBSZQSSZVJJCO-HNNXBMFYSA-N
XLogP3.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
(4-bromophenyl)-[(2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 11965286
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80666598
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965048
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 11965129) is (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NEBSZQSSZVJJCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-14-7-5-13(6-8-14)16(20)19-11-3-4-15(19)12-18-9-1-2-10-18/h5-8,15H,1-4,9-12H2/t15-/m0/s1.
What are the key properties of (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 337.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11965129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).