ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate

C14H21N5O5 — CID 54096826

IUPACethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate
SMILESCCOC(=O)N=c1nc(N2CCCC2)cc(NC(=O)OCC)n1O
InChIInChI=1S/C14H21N5O5/c1-3-23-13(20)16-11-9-10(18-7-5-6-8-18)15-12(19(11)22)17-14(21)24-4-2/h9,22H,3-8H2,1-2H3,(H,16,20)
InChIKeyAEUSVZLYVNRLBO-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.35
Rot. Bonds4

About ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate

ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate (PubChem CID 54096826) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate
PubChem CID54096826
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Nameethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate
SMILESCCOC(=O)N=c1nc(N2CCCC2)cc(NC(=O)OCC)n1O
InChIInChI=1S/C14H21N5O5/c1-3-23-13(20)16-11-9-10(18-7-5-6-8-18)15-12(19(11)22)17-14(21)24-4-2/h9,22H,3-8H2,1-2H3,(H,16,20)
InChIKeyAEUSVZLYVNRLBO-UHFFFAOYSA-N
XLogP1.35
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate?
The IUPAC name of ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate (CID 54096826) is ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate.
What is the SMILES notation for ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate?
The canonical SMILES for ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate is CCOC(=O)N=c1nc(N2CCCC2)cc(NC(=O)OCC)n1O.
What is the InChIKey of ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate?
The InChIKey is AEUSVZLYVNRLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5/c1-3-23-13(20)16-11-9-10(18-7-5-6-8-18)15-12(19(11)22)17-14(21)24-4-2/h9,22H,3-8H2,1-2H3,(H,16,20).
What are the key properties of ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate?
ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate has a molecular weight of 339.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(ethoxycarbonylamino)-1-hydroxy-4-pyrrolidin-1-ylpyrimidin-2-ylidene]carbamate is sourced from PubChem (CID 54096826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).