tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate

C25H30FN5O4 — CID 149064933

IUPACtert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2F)O1
InChIInChI=1S/C25H30FN5O4/c1-15-11-30(20-8-7-16(10-27)22-17(20)6-5-9-28-22)14-21(34-15)23(32)29-19-13-31(12-18(19)26)24(33)35-25(2,3)4/h5-9,15,18-19,21H,11-14H2,1-4H3,(H,29,32)/t15?,18-,19+,21-/m1/s1
InChIKeyQMOPUKJCMMYSGE-FTSXVACHSA-N
MW483.54 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 149064933) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
PubChem CID149064933
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Nametert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2F)O1
InChIInChI=1S/C25H30FN5O4/c1-15-11-30(20-8-7-16(10-27)22-17(20)6-5-9-28-22)14-21(34-15)23(32)29-19-13-31(12-18(19)26)24(33)35-25(2,3)4/h5-9,15,18-19,21H,11-14H2,1-4H3,(H,29,32)/t15?,18-,19+,21-/m1/s1
InChIKeyQMOPUKJCMMYSGE-FTSXVACHSA-N
XLogP2.77
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 149064933) is tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate is CC1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2F)O1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is QMOPUKJCMMYSGE-FTSXVACHSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-15-11-30(20-8-7-16(10-27)22-17(20)6-5-9-28-22)14-21(34-15)23(32)29-19-13-31(12-18(19)26)24(33)35-25(2,3)4/h5-9,15,18-19,21H,11-14H2,1-4H3,(H,29,32)/t15?,18-,19+,21-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 149064933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).