tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate

C14H25FN4O2 — CID 176963675

IUPACtert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
SMILESCC[C@H]1N=C(N[C@H]2C[C@H](F)CN(C(=O)OC(C)(C)C)C2)N1
InChIInChI=1S/C14H25FN4O2/c1-5-11-17-12(18-11)16-10-6-9(15)7-19(8-10)13(20)21-14(2,3)4/h9-11H,5-8H2,1-4H3,(H2,16,17,18)/t9-,10-/m0/s1
InChIKeyRCQYGZTUGHBWDQ-UWVGGRQHSA-N
MW300.38 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 176963675) has the molecular formula C14H25FN4O2 and a molecular weight of 300.38 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
PubChem CID176963675
Molecular FormulaC14H25FN4O2
Molecular Weight300.38 g/mol
Exact Mass300.20
IUPAC Nametert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
SMILESCC[C@H]1N=C(N[C@H]2C[C@H](F)CN(C(=O)OC(C)(C)C)C2)N1
InChIInChI=1S/C14H25FN4O2/c1-5-11-17-12(18-11)16-10-6-9(15)7-19(8-10)13(20)21-14(2,3)4/h9-11H,5-8H2,1-4H3,(H2,16,17,18)/t9-,10-/m0/s1
InChIKeyRCQYGZTUGHBWDQ-UWVGGRQHSA-N
XLogP1.62
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate (CID 176963675) is tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate is CC[C@H]1N=C(N[C@H]2C[C@H](F)CN(C(=O)OC(C)(C)C)C2)N1.
What is the InChIKey of tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is RCQYGZTUGHBWDQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H25FN4O2/c1-5-11-17-12(18-11)16-10-6-9(15)7-19(8-10)13(20)21-14(2,3)4/h9-11H,5-8H2,1-4H3,(H2,16,17,18)/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 176963675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).