tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate

C18H24BrNO4 — CID 149446249

IUPACtert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C18H24BrNO4/c1-18(2,3)24-17(23)20-11-14(21)10-15(20)16(22)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,14-15,21H,6,9-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyYWTARRJOIKUQKS-CABCVRRESA-N
MW398.30 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 149446249) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID149446249
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Nametert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C18H24BrNO4/c1-18(2,3)24-17(23)20-11-14(21)10-15(20)16(22)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,14-15,21H,6,9-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyYWTARRJOIKUQKS-CABCVRRESA-N
XLogP3.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Tert-butyl 2-methyl 2-(4-bromobenzyl)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 66705632
2-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 149702254
2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 151011450
1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate
CID 153423225
tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate
CID 159014050
1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 177365321
1-[3-(3-Bromo-4-fluorophenyl)-2-methylpropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120234764
1-[2-(4-Bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534443
tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate
CID 159237527
(R)-2-(4-Bromobenzyl)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 2761850
(2S,4R)-4-(3-Bromobenzyl)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 2761987
(2S,4R)-4-(4-Bromobenzyl)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 2761990

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 149446249) is tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YWTARRJOIKUQKS-CABCVRRESA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-18(2,3)24-17(23)20-11-14(21)10-15(20)16(22)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,14-15,21H,6,9-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 149446249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).