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Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate

C27H34FN5O4 — CID 147897164

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate
SMILESCC1CN(c2ccc(C#N)c3ncccc23)CC(CC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2F)O1
InChIInChI=1S/C27H34FN5O4/c1-17-14-33(23-8-7-18(13-29)25-20(23)6-5-10-30-25)15-19(36-17)12-24(34)31-22-16-32(11-9-21(22)28)26(35)37-27(2,3)4/h5-8,10,17,19,21-22H,9,11-12,14-16H2,1-4H3,(H,31,34)/t17?,19?,21-,22+/m0/s1
InChIKeyIDNNJRXBFZTSTE-JFHVBQFUSA-N
MW511.60 g/mol
LogP3.55
Rot. Bonds4

About Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate

Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate (PubChem CID 147897164) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate
PubChem CID147897164
Molecular FormulaC27H34FN5O4
Molecular Weight511.60 g/mol
Exact Mass511.26
IUPAC Nametert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate
SMILESCC1CN(c2ccc(C#N)c3ncccc23)CC(CC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2F)O1
InChIInChI=1S/C27H34FN5O4/c1-17-14-33(23-8-7-18(13-29)25-20(23)6-5-10-30-25)15-19(36-17)12-24(34)31-22-16-32(11-9-21(22)28)26(35)37-27(2,3)4/h5-8,10,17,19,21-22H,9,11-12,14-16H2,1-4H3,(H,31,34)/t17?,19?,21-,22+/m0/s1
InChIKeyIDNNJRXBFZTSTE-JFHVBQFUSA-N
XLogP3.55
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate (CID 147897164) is tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate is CC1CN(c2ccc(C#N)c3ncccc23)CC(CC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2F)O1.
What is the InChIKey of Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate?
The InChIKey is IDNNJRXBFZTSTE-JFHVBQFUSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-17-14-33(23-8-7-18(13-29)25-20(23)6-5-10-30-25)15-19(36-17)12-24(34)31-22-16-32(11-9-21(22)28)26(35)37-27(2,3)4/h5-8,10,17,19,21-22H,9,11-12,14-16H2,1-4H3,(H,31,34)/t17?,19?,21-,22+/m0/s1.
What are the key properties of Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate?
Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 147897164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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