benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate

C13H15F2NO2 — CID 156775045

IUPACbenzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate
SMILESC=CC[C@@](N)(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C13H15F2NO2/c1-2-8-13(16,11(14)15)12(17)18-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9,16H2/t13-/m0/s1
InChIKeyPVKABOTXRMZVIQ-ZDUSSCGKSA-N
MW255.26 g/mol
LogP2.27
Rot. Bonds6

About benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate

benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate (PubChem CID 156775045) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate
PubChem CID156775045
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Namebenzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate
SMILESC=CC[C@@](N)(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C13H15F2NO2/c1-2-8-13(16,11(14)15)12(17)18-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9,16H2/t13-/m0/s1
InChIKeyPVKABOTXRMZVIQ-ZDUSSCGKSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-aminoacetate hydrochloride
CID 11701227
D-Alanine, phenylmethyl ester
CID 726857
benzyl (2S)-2-amino-3-methylbutanoate
CID 6950584
Benzyl L-alaninate hydrochloride
CID 437645
Benzyl 2-amino-4-methylpentanoate
CID 102682
Benzyl 2,2,2-trifluoroacetate
CID 561775
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 131853254
L-Valine benzyl ester hydrochloride
CID 11601206
Benzyl 2-aminopropanoate hydrochloride
CID 12210891
Benzyl 3,3-difluoroprop-2-enoate
CID 56932637
Benzyl L-leucinate
CID 6451313
Benzyl D-valinate
CID 7350007

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate?
The IUPAC name of benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate (CID 156775045) is benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate.
What is the SMILES notation for benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate?
The canonical SMILES for benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate is C=CC[C@@](N)(C(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate?
The InChIKey is PVKABOTXRMZVIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-8-13(16,11(14)15)12(17)18-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9,16H2/t13-/m0/s1.
What are the key properties of benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate?
benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate has a molecular weight of 255.26 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate is sourced from PubChem (CID 156775045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).