tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate

C20H25FN4O4 — CID 97071977

IUPACtert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CC[C@H](C(=O)Nc2cnn(-c3ccccc3F)c2)O1
InChIInChI=1S/C20H25FN4O4/c1-20(2,3)29-19(27)22-11-14-8-9-17(28-14)18(26)24-13-10-23-25(12-13)16-7-5-4-6-15(16)21/h4-7,10,12,14,17H,8-9,11H2,1-3H3,(H,22,27)(H,24,26)/t14-,17+/m0/s1
InChIKeyWFGAURRQVUDMAN-WMLDXEAASA-N
MW404.44 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate

tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate (PubChem CID 97071977) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate
PubChem CID97071977
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Nametert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CC[C@H](C(=O)Nc2cnn(-c3ccccc3F)c2)O1
InChIInChI=1S/C20H25FN4O4/c1-20(2,3)29-19(27)22-11-14-8-9-17(28-14)18(26)24-13-10-23-25(12-13)16-7-5-4-6-15(16)21/h4-7,10,12,14,17H,8-9,11H2,1-3H3,(H,22,27)(H,24,26)/t14-,17+/m0/s1
InChIKeyWFGAURRQVUDMAN-WMLDXEAASA-N
XLogP3.02
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate (CID 97071977) is tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](C(=O)Nc2cnn(-c3ccccc3F)c2)O1.
What is the InChIKey of tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate?
The InChIKey is WFGAURRQVUDMAN-WMLDXEAASA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-20(2,3)29-19(27)22-11-14-8-9-17(28-14)18(26)24-13-10-23-25(12-13)16-7-5-4-6-15(16)21/h4-7,10,12,14,17H,8-9,11H2,1-3H3,(H,22,27)(H,24,26)/t14-,17+/m0/s1.
What are the key properties of tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate?
tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate has a molecular weight of 404.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,5R)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]carbamoyl]oxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 97071977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).