trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide

C12H11FN4O2 — CID 70927603

IUPACtrans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
SMILESNC(=Nc1nc2ccccc2o1)NC(=O)[C@H]1C[C@@H]1F
InChIInChI=1S/C12H11FN4O2/c13-7-5-6(7)10(18)16-11(14)17-12-15-8-3-1-2-4-9(8)19-12/h1-4,6-7H,5H2,(H3,14,15,16,17,18)/t6-,7-/m0/s1
InChIKeyJQUGTUINKKEGBQ-BQBZGAKWSA-N
MW262.24 g/mol
LogP1.25
Rot. Bonds2

About trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide

trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 70927603) has the molecular formula C12H11FN4O2 and a molecular weight of 262.24 g/mol. Its IUPAC name is trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID70927603
Molecular FormulaC12H11FN4O2
Molecular Weight262.24 g/mol
Exact Mass262.09
IUPAC Nametrans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
SMILESNC(=Nc1nc2ccccc2o1)NC(=O)[C@H]1C[C@@H]1F
InChIInChI=1S/C12H11FN4O2/c13-7-5-6(7)10(18)16-11(14)17-12-15-8-3-1-2-4-9(8)19-12/h1-4,6-7H,5H2,(H3,14,15,16,17,18)/t6-,7-/m0/s1
InChIKeyJQUGTUINKKEGBQ-BQBZGAKWSA-N
XLogP1.25
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide (CID 70927603) is trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide is NC(=Nc1nc2ccccc2o1)NC(=O)[C@H]1C[C@@H]1F.
What is the InChIKey of trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is JQUGTUINKKEGBQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H11FN4O2/c13-7-5-6(7)10(18)16-11(14)17-12-15-8-3-1-2-4-9(8)19-12/h1-4,6-7H,5H2,(H3,14,15,16,17,18)/t6-,7-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 262.24 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 70927603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).