tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate

C17H25BrN2O3 — CID 155391172

IUPACtert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@]1(CN)Cc1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O3/c1-16(2,3)23-15(22)20-10-14(21)9-17(20,11-19)8-12-4-6-13(18)7-5-12/h4-7,14,21H,8-11,19H2,1-3H3/t14-,17-/m0/s1
InChIKeyMCUSBXUNXFVZKC-YOEHRIQHSA-N
MW385.30 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 155391172) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID155391172
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Nametert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@]1(CN)Cc1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O3/c1-16(2,3)23-15(22)20-10-14(21)9-17(20,11-19)8-12-4-6-13(18)7-5-12/h4-7,14,21H,8-11,19H2,1-3H3/t14-,17-/m0/s1
InChIKeyMCUSBXUNXFVZKC-YOEHRIQHSA-N
XLogP2.69
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 162677631
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11152265
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
CID 57355328
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 11750961
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 155391172) is tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@]1(CN)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is MCUSBXUNXFVZKC-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-16(2,3)23-15(22)20-10-14(21)9-17(20,11-19)8-12-4-6-13(18)7-5-12/h4-7,14,21H,8-11,19H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 385.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155391172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).