benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate

C20H22BrFN2O3 — CID 170774810

IUPACbenzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESN[C@@]1(CO)CCN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C20H22BrFN2O3/c21-16-8-4-7-15(18(16)22)11-17-20(23,13-25)9-10-24(17)19(26)27-12-14-5-2-1-3-6-14/h1-8,17,25H,9-13,23H2/t17-,20+/m0/s1
InChIKeyZHSFEILREYKAST-FXAWDEMLSA-N
MW437.31 g/mol
LogP3.23
Rot. Bonds5

About benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate

benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 170774810) has the molecular formula C20H22BrFN2O3 and a molecular weight of 437.31 g/mol. Its IUPAC name is benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID170774810
Molecular FormulaC20H22BrFN2O3
Molecular Weight437.31 g/mol
Exact Mass436.08
IUPAC Namebenzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESN[C@@]1(CO)CCN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C20H22BrFN2O3/c21-16-8-4-7-15(18(16)22)11-17-20(23,13-25)9-10-24(17)19(26)27-12-14-5-2-1-3-6-14/h1-8,17,25H,9-13,23H2/t17-,20+/m0/s1
InChIKeyZHSFEILREYKAST-FXAWDEMLSA-N
XLogP3.23
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (7aR)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 176836378
benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 169173887
benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 169173815
benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 169173949
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170605450
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl piperidine-1-carboxylate;1-bromo-2-fluorobenzene
CID 143436152
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 156702328
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 170774810) is benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate is N[C@@]1(CO)CCN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Br)c1F.
What is the InChIKey of benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZHSFEILREYKAST-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H22BrFN2O3/c21-16-8-4-7-15(18(16)22)11-17-20(23,13-25)9-10-24(17)19(26)27-12-14-5-2-1-3-6-14/h1-8,17,25H,9-13,23H2/t17-,20+/m0/s1.
What are the key properties of benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 437.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170774810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).