tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate

C9H17N3O3 — CID 87382525

IUPACtert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(/C(N)=N/O)CC1
InChIInChI=1S/C9H17N3O3/c1-8(2,3)15-7(13)11-9(4-5-9)6(10)12-14/h14H,4-5H2,1-3H3,(H2,10,12)(H,11,13)
InChIKeySHIVMBCEJOJVBU-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate

tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate (PubChem CID 87382525) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate
PubChem CID87382525
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Nametert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(/C(N)=N/O)CC1
InChIInChI=1S/C9H17N3O3/c1-8(2,3)15-7(13)11-9(4-5-9)6(10)12-14/h14H,4-5H2,1-3H3,(H2,10,12)(H,11,13)
InChIKeySHIVMBCEJOJVBU-UHFFFAOYSA-N
XLogP0.79
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate (CID 87382525) is tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(/C(N)=N/O)CC1.
What is the InChIKey of tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate?
The InChIKey is SHIVMBCEJOJVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-8(2,3)15-7(13)11-9(4-5-9)6(10)12-14/h14H,4-5H2,1-3H3,(H2,10,12)(H,11,13).
What are the key properties of tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate?
tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate has a molecular weight of 215.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]carbamate is sourced from PubChem (CID 87382525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).