tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate

C31H33BrN4O5 — CID 166558863

IUPACtert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C31H33BrN4O5/c1-31(2,3)41-30(39)36-17-19(15-25(36)28(37)35-27-14-8-13-26(32)34-27)16-33-29(38)40-18-24-22-11-6-4-9-20(22)21-10-5-7-12-23(21)24/h4-14,19,24-25H,15-18H2,1-3H3,(H,33,38)(H,34,35,37)/t19-,25-/m0/s1
InChIKeyJKTSSJFJDCTDGZ-DFBJGRDBSA-N
MW621.53 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 166558863) has the molecular formula C31H33BrN4O5 and a molecular weight of 621.53 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID166558863
Molecular FormulaC31H33BrN4O5
Molecular Weight621.53 g/mol
Exact Mass620.16
IUPAC Nametert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C31H33BrN4O5/c1-31(2,3)41-30(39)36-17-19(15-25(36)28(37)35-27-14-8-13-26(32)34-27)16-33-29(38)40-18-24-22-11-6-4-9-20(22)21-10-5-7-12-23(21)24/h4-14,19,24-25H,15-18H2,1-3H3,(H,33,38)(H,34,35,37)/t19-,25-/m0/s1
InChIKeyJKTSSJFJDCTDGZ-DFBJGRDBSA-N
XLogP5.95
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98041208
tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70173048
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
tert-butyl (2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 178118773
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-3-carboxylic acid
CID 136575884
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 126643499
tert-butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]carbamoyl]piperidine-1-carboxylate
CID 134358039
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate (CID 166558863) is tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JKTSSJFJDCTDGZ-DFBJGRDBSA-N. The full InChI is InChI=1S/C31H33BrN4O5/c1-31(2,3)41-30(39)36-17-19(15-25(36)28(37)35-27-14-8-13-26(32)34-27)16-33-29(38)40-18-24-22-11-6-4-9-20(22)21-10-5-7-12-23(21)24/h4-14,19,24-25H,15-18H2,1-3H3,(H,33,38)(H,34,35,37)/t19-,25-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 621.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166558863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).