ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate

C10H16FN3O2 — CID 173475748

IUPACethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate
SMILES[H]/N=C(NC(=O)OCC)/C(F)=C\NCC1CC1
InChIInChI=1S/C10H16FN3O2/c1-2-16-10(15)14-9(12)8(11)6-13-5-7-3-4-7/h6-7,13H,2-5H2,1H3,(H2,12,14,15)/b8-6+
InChIKeyAFWVVUQRGZQNAB-SOFGYWHQSA-N
MW229.25 g/mol
LogP1.52
Rot. Bonds5

About ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate

ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate (PubChem CID 173475748) has the molecular formula C10H16FN3O2 and a molecular weight of 229.25 g/mol. Its IUPAC name is ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate
PubChem CID173475748
Molecular FormulaC10H16FN3O2
Molecular Weight229.25 g/mol
Exact Mass229.12
IUPAC Nameethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate
SMILES[H]/N=C(NC(=O)OCC)/C(F)=C\NCC1CC1
InChIInChI=1S/C10H16FN3O2/c1-2-16-10(15)14-9(12)8(11)6-13-5-7-3-4-7/h6-7,13H,2-5H2,1H3,(H2,12,14,15)/b8-6+
InChIKeyAFWVVUQRGZQNAB-SOFGYWHQSA-N
XLogP1.52
TPSA74.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.52
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'}

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Related Compounds

2-methylpropyl N-[(E)-2-fluoro-3-(methylamino)prop-2-enimidoyl]-N-methylcarbamate
CID 136490766
2-methylpropyl N-[(E)-2-fluoro-3-(methylamino)prop-2-enimidoyl]carbamate
CID 173475752

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate?
The IUPAC name of ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate (CID 173475748) is ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate is [H]/N=C(NC(=O)OCC)/C(F)=C\NCC1CC1.
What is the InChIKey of ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate?
The InChIKey is AFWVVUQRGZQNAB-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H16FN3O2/c1-2-16-10(15)14-9(12)8(11)6-13-5-7-3-4-7/h6-7,13H,2-5H2,1H3,(H2,12,14,15)/b8-6+.
What are the key properties of ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate?
ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate has a molecular weight of 229.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-3-(cyclopropylmethylamino)-2-fluoroprop-2-enimidoyl]carbamate is sourced from PubChem (CID 173475748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).