benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate

C21H23NO2 — CID 11131062

IUPACbenzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate
SMILESC[C@@H](N[C@H]1C=CC[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-16(18-11-6-3-7-12-18)22-20-14-8-13-19(20)21(23)24-15-17-9-4-2-5-10-17/h2-12,14,16,19-20,22H,13,15H2,1H3/t16-,19+,20+/m1/s1
InChIKeyJRLMAQWSWAQZJA-UXPWSPDFSA-N
MW321.42 g/mol
LogP4.03
Rot. Bonds6

About benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate

benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate (PubChem CID 11131062) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate
PubChem CID11131062
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namebenzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate
SMILESC[C@@H](N[C@H]1C=CC[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-16(18-11-6-3-7-12-18)22-20-14-8-13-19(20)21(23)24-15-17-9-4-2-5-10-17/h2-12,14,16,19-20,22H,13,15H2,1H3/t16-,19+,20+/m1/s1
InChIKeyJRLMAQWSWAQZJA-UXPWSPDFSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate?
The IUPAC name of benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate (CID 11131062) is benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate is C[C@@H](N[C@H]1C=CC[C@@H]1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate?
The InChIKey is JRLMAQWSWAQZJA-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16(18-11-6-3-7-12-18)22-20-14-8-13-19(20)21(23)24-15-17-9-4-2-5-10-17/h2-12,14,16,19-20,22H,13,15H2,1H3/t16-,19+,20+/m1/s1.
What are the key properties of benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate?
benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 11131062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).