methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate

C16H20BrNO4 — CID 100705279

IUPACmethyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](OC)CN1C(=O)CCc1ccccc1Br
InChIInChI=1S/C16H20BrNO4/c1-21-12-9-14(16(20)22-2)18(10-12)15(19)8-7-11-5-3-4-6-13(11)17/h3-6,12,14H,7-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyMHOIZEZUTWQICW-GXTWGEPZSA-N
MW370.24 g/mol
LogP2.17
Rot. Bonds5

About methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate

methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 100705279) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID100705279
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Namemethyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](OC)CN1C(=O)CCc1ccccc1Br
InChIInChI=1S/C16H20BrNO4/c1-21-12-9-14(16(20)22-2)18(10-12)15(19)8-7-11-5-3-4-6-13(11)17/h3-6,12,14H,7-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyMHOIZEZUTWQICW-GXTWGEPZSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 100704929
methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 70092662
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534457
3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90616380
methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 99984230
4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 21251523
(2S,4R)-4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154005523
4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 62364996
ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 21469631
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate (CID 100705279) is methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](OC)CN1C(=O)CCc1ccccc1Br.
What is the InChIKey of methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is MHOIZEZUTWQICW-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-21-12-9-14(16(20)22-2)18(10-12)15(19)8-7-11-5-3-4-6-13(11)17/h3-6,12,14H,7-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate?
methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 370.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 100705279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).