cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate

C8H13NO3 — CID 89372101

IUPACcis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate
SMILES[H]/N=C/[C@H]1CC(C(=O)OC)C[C@@H]1O
InChIInChI=1S/C8H13NO3/c1-12-8(11)5-2-6(4-9)7(10)3-5/h4-7,9-10H,2-3H2,1H3/b9-4+/t5?,6-,7+/m1/s1
InChIKeyUURFJZHEAKYEOA-PWBLSYECSA-N
MW171.20 g/mol
LogP0.20
Rot. Bonds2

About cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate

cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate (PubChem CID 89372101) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate
PubChem CID89372101
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namecis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate
SMILES[H]/N=C/[C@H]1CC(C(=O)OC)C[C@@H]1O
InChIInChI=1S/C8H13NO3/c1-12-8(11)5-2-6(4-9)7(10)3-5/h4-7,9-10H,2-3H2,1H3/b9-4+/t5?,6-,7+/m1/s1
InChIKeyUURFJZHEAKYEOA-PWBLSYECSA-N
XLogP0.20
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate (CID 89372101) is cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate is [H]/N=C/[C@H]1CC(C(=O)OC)C[C@@H]1O.
What is the InChIKey of cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate?
The InChIKey is UURFJZHEAKYEOA-PWBLSYECSA-N. The full InChI is InChI=1S/C8H13NO3/c1-12-8(11)5-2-6(4-9)7(10)3-5/h4-7,9-10H,2-3H2,1H3/b9-4+/t5?,6-,7+/m1/s1.
What are the key properties of cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate?
cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate is sourced from PubChem (CID 89372101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).