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

C28H29FN2O4 — CID 155695567

IUPACtert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cncc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H29FN2O4/c1-28(2,3)35-26(32)25(14-18-13-19(29)16-30-15-18)31(4)27(33)34-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-13,15-16,24-25H,14,17H2,1-4H3
InChIKeyZQPVFFASSSRWBJ-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.35
Rot. Bonds6

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

tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate (PubChem CID 155695567) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate
PubChem CID155695567
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Nametert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cncc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H29FN2O4/c1-28(2,3)35-26(32)25(14-18-13-19(29)16-30-15-18)31(4)27(33)34-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-13,15-16,24-25H,14,17H2,1-4H3
InChIKeyZQPVFFASSSRWBJ-UHFFFAOYSA-N
XLogP5.35
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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)-4-(pyridin-4-yl)butanoic acid
CID 103666226
2-({[(9H-fluoren-9-yl)methoxy]carbonyl}[(pyridin-3-yl)methyl]amino)acetic acid hydrochloride
CID 165997667
Methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate
CID 58565112
1-O-tert-butyl 2-O-ethyl 5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
CID 66848139
(2S,5R)-1-tert-butyl 2-ethyl 5-(5-fluoropyridin-3-yl)pyrrolidine-1,2-dicarboxylate
CID 66848140
(2S,5R)-1-tert-butyl 2-ethyl 5-(5-fluoropyridin-3-yl)-2-methylpyrrolidine-1,2-dicarboxylate
CID 66848276
1-O-tert-butyl 2-O-ethyl 5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate
CID 66853663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate?
The IUPAC name of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate (CID 155695567) is tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cncc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate?
The InChIKey is ZQPVFFASSSRWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-28(2,3)35-26(32)25(14-18-13-19(29)16-30-15-18)31(4)27(33)34-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-13,15-16,24-25H,14,17H2,1-4H3.
What are the key properties of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate?
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate has a molecular weight of 476.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(5-fluoro-3-pyridinyl)propanoate is sourced from PubChem (CID 155695567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).