methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate

C5H11N3O3 — CID 62667505

IUPACmethyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate
SMILESCOC(=O)NCC/C(N)=N/O
InChIInChI=1S/C5H11N3O3/c1-11-5(9)7-3-2-4(6)8-10/h10H,2-3H2,1H3,(H2,6,8)(H,7,9)
InChIKeyYROVICHQRAADRG-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.52
Rot. Bonds3

About methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate

methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate (PubChem CID 62667505) has the molecular formula C5H11N3O3 and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate
PubChem CID62667505
Molecular FormulaC5H11N3O3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Namemethyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate
SMILESCOC(=O)NCC/C(N)=N/O
InChIInChI=1S/C5H11N3O3/c1-11-5(9)7-3-2-4(6)8-10/h10H,2-3H2,1H3,(H2,6,8)(H,7,9)
InChIKeyYROVICHQRAADRG-UHFFFAOYSA-N
XLogP-0.52
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.52
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 methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate?
The IUPAC name of methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate (CID 62667505) is methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate.
What is the SMILES notation for methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate?
The canonical SMILES for methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate is COC(=O)NCC/C(N)=N/O.
What is the InChIKey of methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate?
The InChIKey is YROVICHQRAADRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O3/c1-11-5(9)7-3-2-4(6)8-10/h10H,2-3H2,1H3,(H2,6,8)(H,7,9).
What are the key properties of methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate?
methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate has a molecular weight of 161.16 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3Z)-3-amino-3-hydroxyiminopropyl]carbamate is sourced from PubChem (CID 62667505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).