tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate

C28H29BrN2O4 — CID 162785753

IUPACtert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1cc(Br)cnc1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29BrN2O4/c1-28(2,3)35-25(32)14-8-9-18-15-19(29)16-30-26(18)31-27(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,15-16,24H,8-9,14,17H2,1-3H3,(H,30,31,33)
InChIKeyMUHZBHMYCHQBKS-UHFFFAOYSA-N
MW537.45 g/mol
LogP6.87
Rot. Bonds7

About tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate

tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate (PubChem CID 162785753) has the molecular formula C28H29BrN2O4 and a molecular weight of 537.45 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate
PubChem CID162785753
Molecular FormulaC28H29BrN2O4
Molecular Weight537.45 g/mol
Exact Mass536.13
IUPAC Nametert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1cc(Br)cnc1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29BrN2O4/c1-28(2,3)35-25(32)14-8-9-18-15-19(29)16-30-26(18)31-27(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,15-16,24H,8-9,14,17H2,1-3H3,(H,30,31,33)
InChIKeyMUHZBHMYCHQBKS-UHFFFAOYSA-N
XLogP6.87
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate with MolForge

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Related Compounds

tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]butanoate
CID 162785697
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate
CID 162785745
tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate
CID 162785757
tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate
CID 162785731
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 71435354
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate?
The IUPAC name of tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate (CID 162785753) is tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate.
What is the SMILES notation for tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate?
The canonical SMILES for tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate is CC(C)(C)OC(=O)CCCc1cc(Br)cnc1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate?
The InChIKey is MUHZBHMYCHQBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O4/c1-28(2,3)35-25(32)14-8-9-18-15-19(29)16-30-26(18)31-27(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,15-16,24H,8-9,14,17H2,1-3H3,(H,30,31,33).
What are the key properties of tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate?
tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate has a molecular weight of 537.45 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate is sourced from PubChem (CID 162785753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).