benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate

C15H20N2O2 — CID 166951895

IUPACbenzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CNC[C@@]1(N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O2/c1-2-6-13-9-17-11-15(13,16)14(18)19-10-12-7-4-3-5-8-12/h2-5,7-8,13,17H,1,6,9-11,16H2/t13-,15-/m0/s1
InChIKeyJBBOSAZYUPJWQG-ZFWWWQNUSA-N
MW260.34 g/mol
LogP1.22
Rot. Bonds5

About benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate

benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 166951895) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID166951895
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namebenzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CNC[C@@]1(N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O2/c1-2-6-13-9-17-11-15(13,16)14(18)19-10-12-7-4-3-5-8-12/h2-5,7-8,13,17H,1,6,9-11,16H2/t13-,15-/m0/s1
InChIKeyJBBOSAZYUPJWQG-ZFWWWQNUSA-N
XLogP1.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate
CID 155204762
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
benzyl 6-amino-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 19350711
trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
CID 167654559
[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155056332
benzyl 4-(4-phenylphenyl)piperidine-4-carboxylate
CID 52949668
benzyl but-3-enoate
CID 11019385
[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155627409
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793117
benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
CID 146282540

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate (CID 166951895) is benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@H]1CNC[C@@]1(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is JBBOSAZYUPJWQG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-6-13-9-17-11-15(13,16)14(18)19-10-12-7-4-3-5-8-12/h2-5,7-8,13,17H,1,6,9-11,16H2/t13-,15-/m0/s1.
What are the key properties of benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate?
benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 166951895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).