tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate

C14H20ClFN4O2 — CID 75412621

IUPACtert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-6-4-5-9(8-20)18-11-10(16)7-17-12(15)19-11/h7,9H,4-6,8H2,1-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyNZXWJKQNVRGUJC-VIFPVBQESA-N
MW330.79 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 75412621) has the molecular formula C14H20ClFN4O2 and a molecular weight of 330.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID75412621
Molecular FormulaC14H20ClFN4O2
Molecular Weight330.79 g/mol
Exact Mass330.13
IUPAC Nametert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-6-4-5-9(8-20)18-11-10(16)7-17-12(15)19-11/h7,9H,4-6,8H2,1-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyNZXWJKQNVRGUJC-VIFPVBQESA-N
XLogP3.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 75412621) is tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is NZXWJKQNVRGUJC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-6-4-5-9(8-20)18-11-10(16)7-17-12(15)19-11/h7,9H,4-6,8H2,1-3H3,(H,17,18,19)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 330.79 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 75412621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).