pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

C14H22FN3O5 — CID 118147404

IUPACpentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H](CO)OCC)cc1F
InChIInChI=1S/C14H22FN3O5/c1-3-5-6-7-23-14(21)17-12-10(15)8-18(13(20)16-12)11(9-19)22-4-2/h8,11,19H,3-7,9H2,1-2H3,(H,16,17,20,21)/t11-/m1/s1
InChIKeyPDMOBHZRPZXFPZ-LLVKDONJSA-N
MW331.34 g/mol
LogP1.65
Rot. Bonds9

About pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 118147404) has the molecular formula C14H22FN3O5 and a molecular weight of 331.34 g/mol. Its IUPAC name is pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID118147404
Molecular FormulaC14H22FN3O5
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Namepentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H](CO)OCC)cc1F
InChIInChI=1S/C14H22FN3O5/c1-3-5-6-7-23-14(21)17-12-10(15)8-18(13(20)16-12)11(9-19)22-4-2/h8,11,19H,3-7,9H2,1-2H3,(H,16,17,20,21)/t11-/m1/s1
InChIKeyPDMOBHZRPZXFPZ-LLVKDONJSA-N
XLogP1.65
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (CID 118147404) is pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1nc(=O)n([C@@H](CO)OCC)cc1F.
What is the InChIKey of pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is PDMOBHZRPZXFPZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22FN3O5/c1-3-5-6-7-23-14(21)17-12-10(15)8-18(13(20)16-12)11(9-19)22-4-2/h8,11,19H,3-7,9H2,1-2H3,(H,16,17,20,21)/t11-/m1/s1.
What are the key properties of pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 331.34 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 118147404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).