tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate

C27H27FN2O4 — CID 162785701

IUPACtert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(F)cnc1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27FN2O4/c1-27(2,3)34-24(31)13-12-17-14-18(28)15-29-25(17)30-26(32)33-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,30,32)
InChIKeyCLWNTMDAHSEYQY-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate

tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate (PubChem CID 162785701) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate
PubChem CID162785701
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Nametert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(F)cnc1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27FN2O4/c1-27(2,3)34-24(31)13-12-17-14-18(28)15-29-25(17)30-26(32)33-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,30,32)
InChIKeyCLWNTMDAHSEYQY-UHFFFAOYSA-N
XLogP5.86
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate with MolForge

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Related Compounds

6-(Fmoc-amino)pyridine-3-amidoxime
CID 94004156
prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 70244448
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate
CID 155695289
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate
CID 155695416
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate
CID 155695567
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]butanoate
CID 162785697
CID 75412512
CID 75412512
4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-[(5-fluoropyridin-2-yl)carbamoyl]butanoic acid
CID 165816289
2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 165883989
6-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-fluoropyridine-3-carboxylic acid
CID 165890481
6-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 165891232
2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(5-fluoropyridin-2-yl)amino)acetic acid
CID 165901454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate (CID 162785701) is tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate is CC(C)(C)OC(=O)CCc1cc(F)cnc1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate?
The InChIKey is CLWNTMDAHSEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-27(2,3)34-24(31)13-12-17-14-18(28)15-29-25(17)30-26(32)33-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,30,32).
What are the key properties of tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate?
tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate has a molecular weight of 462.52 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate is sourced from PubChem (CID 162785701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).