cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene

C13H15FN2O2 — CID 158557663

IUPACcis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene
SMILESN[C@H]1CC[C@@H](C(=O)O)C1.[C-]#[N+]c1ccc(F)cc1
InChIInChI=1S/C7H4FN.C6H11NO2/c1-9-7-4-2-6(8)3-5-7;7-5-2-1-4(3-5)6(8)9/h2-5H;4-5H,1-3,7H2,(H,8,9)/t;4-,5+/m.1/s1
InChIKeyHQMJPHKPLQLJJT-SJGICDGZSA-N
MW250.27 g/mol
LogP2.57
Rot. Bonds1

About cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene

cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene (PubChem CID 158557663) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene.

Molecular Properties

Compound Namecis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene
PubChem CID158557663
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Namecis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene
SMILESN[C@H]1CC[C@@H](C(=O)O)C1.[C-]#[N+]c1ccc(F)cc1
InChIInChI=1S/C7H4FN.C6H11NO2/c1-9-7-4-2-6(8)3-5-7;7-5-2-1-4(3-5)6(8)9/h2-5H;4-5H,1-3,7H2,(H,8,9)/t;4-,5+/m.1/s1
InChIKeyHQMJPHKPLQLJJT-SJGICDGZSA-N
XLogP2.57
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene?
The IUPAC name of cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene (CID 158557663) is cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene.
What is the SMILES notation for cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene?
The canonical SMILES for cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene is N[C@H]1CC[C@@H](C(=O)O)C1.[C-]#[N+]c1ccc(F)cc1.
What is the InChIKey of cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene?
The InChIKey is HQMJPHKPLQLJJT-SJGICDGZSA-N. The full InChI is InChI=1S/C7H4FN.C6H11NO2/c1-9-7-4-2-6(8)3-5-7;7-5-2-1-4(3-5)6(8)9/h2-5H;4-5H,1-3,7H2,(H,8,9)/t;4-,5+/m.1/s1.
What are the key properties of cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene?
cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene has a molecular weight of 250.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene is sourced from PubChem (CID 158557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).