tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

C15H21FN4O3 — CID 141335386

IUPACtert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2ncc(CO)c2C#N)[C@@H](F)C1
InChIInChI=1S/C15H21FN4O3/c1-15(2,3)23-14(22)19-5-4-12(11(16)8-19)20-13(6-17)10(9-21)7-18-20/h7,11-12,21H,4-5,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyRTTGTLXPZKHWHN-RYUDHWBXSA-N
MW324.36 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 141335386) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID141335386
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Nametert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2ncc(CO)c2C#N)[C@@H](F)C1
InChIInChI=1S/C15H21FN4O3/c1-15(2,3)23-14(22)19-5-4-12(11(16)8-19)20-13(6-17)10(9-21)7-18-20/h7,11-12,21H,4-5,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyRTTGTLXPZKHWHN-RYUDHWBXSA-N
XLogP1.77
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (CID 141335386) is tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2ncc(CO)c2C#N)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is RTTGTLXPZKHWHN-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-15(2,3)23-14(22)19-5-4-12(11(16)8-19)20-13(6-17)10(9-21)7-18-20/h7,11-12,21H,4-5,8-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 141335386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).