1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone

C20H20BrNO3 — CID 73352133

IUPAC1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone
SMILESO=C(CC1C[C@@H](O)CN1C(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO3/c21-16-8-6-15(7-9-16)19(24)12-17-11-18(23)13-22(17)20(25)10-14-4-2-1-3-5-14/h1-9,17-18,23H,10-13H2/t17?,18-/m1/s1
InChIKeyJOHODEKRXSTQPD-QRWMCTBCSA-N
MW402.29 g/mol
LogP3.23
Rot. Bonds5

About 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone

1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone (PubChem CID 73352133) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone
PubChem CID73352133
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone
SMILESO=C(CC1C[C@@H](O)CN1C(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO3/c21-16-8-6-15(7-9-16)19(24)12-17-11-18(23)13-22(17)20(25)10-14-4-2-1-3-5-14/h1-9,17-18,23H,10-13H2/t17?,18-/m1/s1
InChIKeyJOHODEKRXSTQPD-QRWMCTBCSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 66561478
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CID 70683522
CID 70696132
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CID 129115637
CID 129115637
CID 46197008
CID 46197008
CID 75439882
CID 75439882
CID 97332511
CID 97332511
CID 97332512
CID 97332512
CID 97332513
CID 97332513
CID 97332514
CID 97332514
CID 59610512
CID 59610512

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone (CID 73352133) is 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone is O=C(CC1C[C@@H](O)CN1C(=O)Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone?
The InChIKey is JOHODEKRXSTQPD-QRWMCTBCSA-N. The full InChI is InChI=1S/C20H20BrNO3/c21-16-8-6-15(7-9-16)19(24)12-17-11-18(23)13-22(17)20(25)10-14-4-2-1-3-5-14/h1-9,17-18,23H,10-13H2/t17?,18-/m1/s1.
What are the key properties of 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone?
1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone has a molecular weight of 402.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 73352133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).