tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate

C16H25N5O4 — CID 177290826

IUPACtert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](Oc1nccc(/C(N)=N/O)n1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O4/c1-10(24-14-18-8-7-11(19-14)13(17)20-23)12-6-5-9-21(12)15(22)25-16(2,3)4/h7-8,10,12,23H,5-6,9H2,1-4H3,(H2,17,20)/t10-,12-/m0/s1
InChIKeyFWRJJULIQTVLCS-JQWIXIFHSA-N
MW351.41 g/mol
LogP1.74
Rot. Bonds4

About tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate (PubChem CID 177290826) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate
PubChem CID177290826
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Nametert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](Oc1nccc(/C(N)=N/O)n1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O4/c1-10(24-14-18-8-7-11(19-14)13(17)20-23)12-6-5-9-21(12)15(22)25-16(2,3)4/h7-8,10,12,23H,5-6,9H2,1-4H3,(H2,17,20)/t10-,12-/m0/s1
InChIKeyFWRJJULIQTVLCS-JQWIXIFHSA-N
XLogP1.74
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate
CID 168833454
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tert-butyl (2S)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate (CID 177290826) is tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate is C[C@H](Oc1nccc(/C(N)=N/O)n1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is FWRJJULIQTVLCS-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-10(24-14-18-8-7-11(19-14)13(17)20-23)12-6-5-9-21(12)15(22)25-16(2,3)4/h7-8,10,12,23H,5-6,9H2,1-4H3,(H2,17,20)/t10-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177290826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).