tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate

C21H25FN4O2 — CID 146316801

IUPACtert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(F)c(C#N)c3ncccc23)C1
InChIInChI=1S/C21H25FN4O2/c1-13-8-14(25-20(27)28-21(2,3)4)12-26(11-13)18-9-17(22)16(10-23)19-15(18)6-5-7-24-19/h5-7,9,13-14H,8,11-12H2,1-4H3,(H,25,27)/t13-,14+/m0/s1
InChIKeyGFCVUXKTLHMAOJ-UONOGXRCSA-N
MW384.46 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate (PubChem CID 146316801) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate
PubChem CID146316801
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Nametert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(F)c(C#N)c3ncccc23)C1
InChIInChI=1S/C21H25FN4O2/c1-13-8-14(25-20(27)28-21(2,3)4)12-26(11-13)18-9-17(22)16(10-23)19-15(18)6-5-7-24-19/h5-7,9,13-14H,8,11-12H2,1-4H3,(H,25,27)/t13-,14+/m0/s1
InChIKeyGFCVUXKTLHMAOJ-UONOGXRCSA-N
XLogP3.99
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate (CID 146316801) is tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate is C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(F)c(C#N)c3ncccc23)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate?
The InChIKey is GFCVUXKTLHMAOJ-UONOGXRCSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-13-8-14(25-20(27)28-21(2,3)4)12-26(11-13)18-9-17(22)16(10-23)19-15(18)6-5-7-24-19/h5-7,9,13-14H,8,11-12H2,1-4H3,(H,25,27)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate has a molecular weight of 384.46 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-1-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 146316801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).