benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate

C18H23N3O2 — CID 146282540

IUPACbenzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CC[C@H]1[C@H](C)[C@H](C)CC1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C18H23N3O2/c1-4-8-16-14(3)13(2)11-18(16,20-21-19)17(22)23-12-15-9-6-5-7-10-15/h4-7,9-10,13-14,16H,1,8,11-12H2,2-3H3/t13-,14-,16+,18?/m1/s1
InChIKeyYBHAKYNSGZMKSR-UYFHTVFMSA-N
MW313.40 g/mol
LogP4.65
Rot. Bonds6

About benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate

benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 146282540) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
PubChem CID146282540
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Namebenzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CC[C@H]1[C@H](C)[C@H](C)CC1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C18H23N3O2/c1-4-8-16-14(3)13(2)11-18(16,20-21-19)17(22)23-12-15-9-6-5-7-10-15/h4-7,9-10,13-14,16H,1,8,11-12H2,2-3H3/t13-,14-,16+,18?/m1/s1
InChIKeyYBHAKYNSGZMKSR-UYFHTVFMSA-N
XLogP4.65
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
CID 167654559
benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775350
benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155204849
benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 155761163
phenacyl (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 118216035
benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate
CID 129088378
benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
CID 166951895
[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155627409
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 3-azido-3-phenylazetidine-1-carboxylate
CID 134985585
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate (CID 146282540) is benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate is C=CC[C@H]1[C@H](C)[C@H](C)CC1(N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is YBHAKYNSGZMKSR-UYFHTVFMSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-8-16-14(3)13(2)11-18(16,20-21-19)17(22)23-12-15-9-6-5-7-10-15/h4-7,9-10,13-14,16H,1,8,11-12H2,2-3H3/t13-,14-,16+,18?/m1/s1.
What are the key properties of benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate?
benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 146282540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).