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

C27H27FN2O4 — CID 155695289

IUPACtert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1cncc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27FN2O4/c1-27(2,3)34-25(31)24(13-17-12-18(28)15-29-14-17)30-26(32)33-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-12,14-15,23-24H,13,16H2,1-3H3,(H,30,32)
InChIKeyWJYHKPPLYRDFEV-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.01
Rot. Bonds6

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

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate (PubChem CID 155695289) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate
PubChem CID155695289
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1cncc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27FN2O4/c1-27(2,3)34-25(31)24(13-17-12-18(28)15-29-14-17)30-26(32)33-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-12,14-15,23-24H,13,16H2,1-3H3,(H,30,32)
InChIKeyWJYHKPPLYRDFEV-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-(pyridin-4-ylmethyl)hexan-2-yl]carbamate
CID 44333422
[(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-5-pyridin-4-yl-pentyl]-carbamic acid tert-butyl ester
CID 44337834
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-(pyridin-4-ylmethyl)hexan-2-yl]carbamate
CID 44359101
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-4-yl)propanoic acid
CID 978322
Fmoc-D-4-Pyridylalanine
CID 978323
(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-3-yl)propanoic acid
CID 2734472
2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-4-yl)propanoic acid
CID 3882867
(2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-3-yl)propanoic acid
CID 6957974
2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-(pyridin-3-yl)acetic acid
CID 24729665
(2S)-2-(((9H-fluoren-9-ylmethoxy)carbonyl)amino)-3-(quinolin-3-yl)propanoic acid
CID 59859645
2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-(pyridin-4-yl)butanoic acid
CID 103666226
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]oxyethyl-trimethylazanium iodide
CID 172447064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate?
The IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate (CID 155695289) is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate is CC(C)(C)OC(=O)C(Cc1cncc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate?
The InChIKey is WJYHKPPLYRDFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-27(2,3)34-25(31)24(13-17-12-18(28)15-29-14-17)30-26(32)33-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-12,14-15,23-24H,13,16H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate?
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate has a molecular weight of 462.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-3-pyridinyl)propanoate is sourced from PubChem (CID 155695289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).