tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate

C21H25BrN2O3 — CID 58427205

IUPACtert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(Br)ccc2c1N
InChIInChI=1S/C21H25BrN2O3/c1-21(2,3)27-20(26)24-10-4-5-17(24)18(25)12-14-7-6-13-11-15(22)8-9-16(13)19(14)23/h6-9,11,17H,4-5,10,12,23H2,1-3H3/t17-/m0/s1
InChIKeyIMIXWZPBMAJYHS-KRWDZBQOSA-N
MW433.35 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate (PubChem CID 58427205) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate
PubChem CID58427205
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Nametert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(Br)ccc2c1N
InChIInChI=1S/C21H25BrN2O3/c1-21(2,3)27-20(26)24-10-4-5-17(24)18(25)12-14-7-6-13-11-15(22)8-9-16(13)19(14)23/h6-9,11,17H,4-5,10,12,23H2,1-3H3/t17-/m0/s1
InChIKeyIMIXWZPBMAJYHS-KRWDZBQOSA-N
XLogP4.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate
CID 58316016
4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 123642469
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate
CID 91212073
tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate
CID 66968171
2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate
CID 159234145
tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate
CID 56971733
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate (CID 58427205) is tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(Br)ccc2c1N.
What is the InChIKey of tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is IMIXWZPBMAJYHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-21(2,3)27-20(26)24-10-4-5-17(24)18(25)12-14-7-6-13-11-15(22)8-9-16(13)19(14)23/h6-9,11,17H,4-5,10,12,23H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 433.35 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58427205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).