tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate

C13H19ClN4O3 — CID 58554231

IUPACtert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1ncc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H19ClN4O3/c1-13(2,3)21-10(19)4-5-16-12-9(14)6-8(7-17-12)11(15)18-20/h6-7,20H,4-5H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyBNIRYFNEBASTCX-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate

tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate (PubChem CID 58554231) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate
PubChem CID58554231
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Nametert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1ncc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H19ClN4O3/c1-13(2,3)21-10(19)4-5-16-12-9(14)6-8(7-17-12)11(15)18-20/h6-7,20H,4-5H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyBNIRYFNEBASTCX-UHFFFAOYSA-N
XLogP1.97
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
CID 89023446
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
N-tert-butyl-5-chloro-6-(propylamino)pyridine-3-carboxamide
CID 62171459
4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid
CID 122058630
N-(5-amino-5-oxopentyl)-5-chloro-6-(propylamino)pyridine-3-carboxamide
CID 106241047
tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate
CID 90881042
tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate
CID 58554111
tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
CID 59377189
tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate
CID 58554110
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate (CID 58554231) is tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate is CC(C)(C)OC(=O)CCNc1ncc(/C(N)=N/O)cc1Cl.
What is the InChIKey of tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate?
The InChIKey is BNIRYFNEBASTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-13(2,3)21-10(19)4-5-16-12-9(14)6-8(7-17-12)11(15)18-20/h6-7,20H,4-5H2,1-3H3,(H2,15,18)(H,16,17).
What are the key properties of tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate?
tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate has a molecular weight of 314.77 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 58554231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).