tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate

C28H29FN2O4 — CID 155695416

IUPACtert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate
SMILESCC(C)(C)OC(=O)C(CCc1cncc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29FN2O4/c1-28(2,3)35-26(32)25(13-12-18-14-19(29)16-30-15-18)31-27(33)34-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,14-16,24-25H,12-13,17H2,1-3H3,(H,31,33)
InChIKeyOXSIUAUEYROYMW-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.40
Rot. Bonds7

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

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate (PubChem CID 155695416) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate
PubChem CID155695416
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate
SMILESCC(C)(C)OC(=O)C(CCc1cncc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29FN2O4/c1-28(2,3)35-26(32)25(13-12-18-14-19(29)16-30-15-18)31-27(33)34-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,14-16,24-25H,12-13,17H2,1-3H3,(H,31,33)
InChIKeyOXSIUAUEYROYMW-UHFFFAOYSA-N
XLogP5.40
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-(pyridin-4-yl)butanoic acid
CID 103666226
Fmoc-L-3-(2-cyano-4-pyridyl)-alanine
CID 146168941
(alphaS)-alpha-(((9H-Fluoren-9-ylmethoxy)carbonyl)amino)-2-pyridinepropanoic acid
CID 978320
(3S)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-3-yl)propanoic acid
CID 7023363
3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-4-yl)propanoic acid
CID 24902263
2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(1H-pyrrol-3-yl)propanoic acid
CID 103708395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate?
The IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate (CID 155695416) is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate.
What is the SMILES notation for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate?
The canonical SMILES for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate is CC(C)(C)OC(=O)C(CCc1cncc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate?
The InChIKey is OXSIUAUEYROYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-28(2,3)35-26(32)25(13-12-18-14-19(29)16-30-15-18)31-27(33)34-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,14-16,24-25H,12-13,17H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate?
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-fluoro-3-pyridinyl)butanoate has a molecular weight of 476.55 g/mol, XLogP of 5.40, 7 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)-4-(5-fluoro-3-pyridinyl)butanoate is sourced from PubChem (CID 155695416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).