tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C19H29FN4O4 — CID 91442435

IUPACtert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C19H29FN4O4/c1-12(2)15(23-18(26)28-19(3,4)5)16(25)24-8-6-14(7-9-24)27-17-21-10-13(20)11-22-17/h10-12,14-15H,6-9H2,1-5H3,(H,23,26)/t15-/m0/s1
InChIKeyUXPXUGVZHDPBFS-HNNXBMFYSA-N
MW396.46 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91442435) has the molecular formula C19H29FN4O4 and a molecular weight of 396.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91442435
Molecular FormulaC19H29FN4O4
Molecular Weight396.46 g/mol
Exact Mass396.22
IUPAC Nametert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C19H29FN4O4/c1-12(2)15(23-18(26)28-19(3,4)5)16(25)24-8-6-14(7-9-24)27-17-21-10-13(20)11-22-17/h10-12,14-15H,6-9H2,1-5H3,(H,23,26)/t15-/m0/s1
InChIKeyUXPXUGVZHDPBFS-HNNXBMFYSA-N
XLogP2.53
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91442435) is tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(F)cn2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UXPXUGVZHDPBFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29FN4O4/c1-12(2)15(23-18(26)28-19(3,4)5)16(25)24-8-6-14(7-9-24)27-17-21-10-13(20)11-22-17/h10-12,14-15H,6-9H2,1-5H3,(H,23,26)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 396.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91442435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).