methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate

C9H13NO2 — CID 10953915

IUPACmethyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate
SMILESC=CC1=CC[C@@](N)(C(=O)OC)C1
InChIInChI=1S/C9H13NO2/c1-3-7-4-5-9(10,6-7)8(11)12-2/h3-4H,1,5-6,10H2,2H3/t9-/m0/s1
InChIKeyLTESORDYGVRYAI-VIFPVBQESA-N
MW167.21 g/mol
LogP0.76
Rot. Bonds2

About methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate

methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate (PubChem CID 10953915) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate
PubChem CID10953915
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate
SMILESC=CC1=CC[C@@](N)(C(=O)OC)C1
InChIInChI=1S/C9H13NO2/c1-3-7-4-5-9(10,6-7)8(11)12-2/h3-4H,1,5-6,10H2,2H3/t9-/m0/s1
InChIKeyLTESORDYGVRYAI-VIFPVBQESA-N
XLogP0.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate (CID 10953915) is methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate is C=CC1=CC[C@@](N)(C(=O)OC)C1.
What is the InChIKey of methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate?
The InChIKey is LTESORDYGVRYAI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-7-4-5-9(10,6-7)8(11)12-2/h3-4H,1,5-6,10H2,2H3/t9-/m0/s1.
What are the key properties of methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate?
methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-amino-3-ethenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10953915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).